Molecule SMILES: CC12CC1OC2C=O
Rotational constants A, B, C (GHz): 3.15549, 1.82745, 1.43636
Dipole moment mu (Debye): 2.8493
Isotropic polarizability alpha (Bohr^3): 65.0
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 902.9306
Zero-point vibrational energy (Hartree): 0.128271
Internal energy at 0 K (Hartree): -383.702307
Internal energy at 298.15 K (Hartree): -383.694491
Enthalpy at 298.15 K (Hartree): -383.693547
Free energy at 298.15 K (Hartree): -383.734831
Heat capacity at 298.15 K (cal/mol K): 28.342
Atomization energy at 0 K (kcal/mol): -1562.7063704971
Atomization energy at 298.15 K (kcal/mol): -1572.0223691111
Atomization enthalpy at 298.15 K (kcal/mol): -1580.912916623
Atomization free energy at 298.15 K (kcal/mol): -1456.102631541