Molecule SMILES: CC1CC1OC(=O)C=O
Rotational constants A, B, C (GHz): 2.842, 1.00533, 0.91591
Dipole moment mu (Debye): 1.848
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): -0.0851
HOMO-LUMO gap (Hartree): 0.1803
Electronic spatial extent r2 (Bohr^2): 1342.8441
Zero-point vibrational energy (Hartree): 0.13294
Internal energy at 0 K (Hartree): -458.977749
Internal energy at 298.15 K (Hartree): -458.96834
Enthalpy at 298.15 K (Hartree): -458.967396
Free energy at 298.15 K (Hartree): -459.013796
Heat capacity at 298.15 K (cal/mol K): 32.594
Atomization energy at 0 K (kcal/mol): -1695.0248007641
Atomization energy at 298.15 K (kcal/mol): -1704.229730285
Atomization enthalpy at 298.15 K (kcal/mol): -1713.7126462931
Atomization free energy at 298.15 K (kcal/mol): -1581.248633938