Molecule SMILES: CC12CC=CC1OC2=O
Rotational constants A, B, C (GHz): 2.47972, 1.71511, 1.44567
Dipole moment mu (Debye): 4.2056
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 977.3617
Zero-point vibrational energy (Hartree): 0.13672
Internal energy at 0 K (Hartree): -421.871487
Internal energy at 298.15 K (Hartree): -421.863861
Enthalpy at 298.15 K (Hartree): -421.862917
Free energy at 298.15 K (Hartree): -421.903507
Heat capacity at 298.15 K (cal/mol K): 29.281
Atomization energy at 0 K (kcal/mol): -1765.0202921691
Atomization energy at 298.15 K (kcal/mol): -1775.3446977461
Atomization enthalpy at 298.15 K (kcal/mol): -1784.827613754
Atomization free energy at 298.15 K (kcal/mol): -1648.9731702721