Molecule SMILES: CC1C2C3OC1C23C=O
Rotational constants A, B, C (GHz): 3.62646, 1.22465, 1.15781
Dipole moment mu (Debye): 3.1011
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1112.429
Zero-point vibrational energy (Hartree): 0.135019
Internal energy at 0 K (Hartree): -421.771457
Internal energy at 298.15 K (Hartree): -421.763662
Enthalpy at 298.15 K (Hartree): -421.762717
Free energy at 298.15 K (Hartree): -421.80397
Heat capacity at 298.15 K (cal/mol K): 29.48
Atomization energy at 0 K (kcal/mol): -1702.2505668991
Atomization energy at 298.15 K (kcal/mol): -1712.468923455
Atomization enthalpy at 298.15 K (kcal/mol): -1721.9512119541
Atomization free energy at 298.15 K (kcal/mol): -1586.512806939