Molecule SMILES: CC1COC2(CC12)C=O
Rotational constants A, B, C (GHz): 3.71347, 1.15955, 1.02556
Dipole moment mu (Debye): 4.4369
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1209.9097
Zero-point vibrational energy (Hartree): 0.158704
Internal energy at 0 K (Hartree): -423.027954
Internal energy at 298.15 K (Hartree): -423.019532
Enthalpy at 298.15 K (Hartree): -423.018588
Free energy at 298.15 K (Hartree): -423.060934
Heat capacity at 298.15 K (cal/mol K): 32.038
Atomization energy at 0 K (kcal/mol): -1862.8621229581
Atomization energy at 298.15 K (kcal/mol): -1874.4641368591
Atomization enthalpy at 298.15 K (kcal/mol): -1885.133044877
Atomization free energy at 298.15 K (kcal/mol): -1734.046447929