Molecule SMILES: COC12CC3(O)CC1C23
Rotational constants A, B, C (GHz): 3.86711, 1.20294, 1.11909
Dipole moment mu (Debye): 2.1173
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 1149.7483
Zero-point vibrational energy (Hartree): 0.157855
Internal energy at 0 K (Hartree): -422.958171
Internal energy at 298.15 K (Hartree): -422.949695
Enthalpy at 298.15 K (Hartree): -422.948751
Free energy at 298.15 K (Hartree): -422.991008
Heat capacity at 298.15 K (cal/mol K): 32.824
Atomization energy at 0 K (kcal/mol): -1819.072662411
Atomization energy at 298.15 K (kcal/mol): -1830.6407908261
Atomization enthalpy at 298.15 K (kcal/mol): -1841.309698844
Atomization free energy at 298.15 K (kcal/mol): -1690.167253595