Molecule SMILES: CC12OC3C1CC23C=O
Rotational constants A, B, C (GHz): 2.63601, 1.47849, 1.37238
Dipole moment mu (Debye): 2.3417
Isotropic polarizability alpha (Bohr^3): 73.62
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1023.4267
Zero-point vibrational energy (Hartree): 0.133763
Internal energy at 0 K (Hartree): -421.748098
Internal energy at 298.15 K (Hartree): -421.740069
Enthalpy at 298.15 K (Hartree): -421.739125
Free energy at 298.15 K (Hartree): -421.780775
Heat capacity at 298.15 K (cal/mol K): 30.311
Atomization energy at 0 K (kcal/mol): -1687.5925841681
Atomization energy at 298.15 K (kcal/mol): -1697.6641036181
Atomization enthalpy at 298.15 K (kcal/mol): -1707.147019626
Atomization free energy at 298.15 K (kcal/mol): -1571.957735684