Molecule SMILES: CC12C3CC1(OC23)C=O
Rotational constants A, B, C (GHz): 2.52802, 1.64427, 1.37777
Dipole moment mu (Debye): 2.5592
Isotropic polarizability alpha (Bohr^3): 72.78
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.1989
Electronic spatial extent r2 (Bohr^2): 1000.8891
Zero-point vibrational energy (Hartree): 0.134071
Internal energy at 0 K (Hartree): -421.769133
Internal energy at 298.15 K (Hartree): -421.761025
Enthalpy at 298.15 K (Hartree): -421.760081
Free energy at 298.15 K (Hartree): -421.802152
Heat capacity at 298.15 K (cal/mol K): 30.251
Atomization energy at 0 K (kcal/mol): -1700.7922359831
Atomization energy at 298.15 K (kcal/mol): -1710.8141822221
Atomization enthalpy at 298.15 K (kcal/mol): -1720.2970982301
Atomization free energy at 298.15 K (kcal/mol): -1585.371995577