Molecule SMILES: CC1CC2(C1)OC2C=O
Rotational constants A, B, C (GHz): 2.77748, 1.09298, 0.92267
Dipole moment mu (Debye): 3.0501
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0397
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1322.3856
Zero-point vibrational energy (Hartree): 0.15687
Internal energy at 0 K (Hartree): -423.008559
Internal energy at 298.15 K (Hartree): -422.999608
Enthalpy at 298.15 K (Hartree): -422.998664
Free energy at 298.15 K (Hartree): -423.04289
Heat capacity at 298.15 K (cal/mol K): 33.14
Atomization energy at 0 K (kcal/mol): -1850.6915859031
Atomization energy at 298.15 K (kcal/mol): -1861.9616475431
Atomization enthalpy at 298.15 K (kcal/mol): -1872.6305555611
Atomization free energy at 298.15 K (kcal/mol): -1722.7236755331