Molecule SMILES: CC1CCC2OC12C=O
Rotational constants A, B, C (GHz): 2.38253, 1.59314, 1.18381
Dipole moment mu (Debye): 2.5554
Isotropic polarizability alpha (Bohr^3): 75.91
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1102.0391
Zero-point vibrational energy (Hartree): 0.158796
Internal energy at 0 K (Hartree): -423.042116
Internal energy at 298.15 K (Hartree): -423.033674
Enthalpy at 298.15 K (Hartree): -423.03273
Free energy at 298.15 K (Hartree): -423.075087
Heat capacity at 298.15 K (cal/mol K): 31.993
Atomization energy at 0 K (kcal/mol): -1871.7489054161
Atomization energy at 298.15 K (kcal/mol): -1883.3383691371
Atomization enthalpy at 298.15 K (kcal/mol): -1894.0072771551
Atomization free energy at 298.15 K (kcal/mol): -1742.9275828061