Molecule SMILES: CC1CC2CCC2(O)C1
Rotational constants A, B, C (GHz): 2.64158, 1.34193, 1.13347
Dipole moment mu (Debye): 1.2239
Isotropic polarizability alpha (Bohr^3): 84.72
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 1217.4802
Zero-point vibrational energy (Hartree): 0.206764
Internal energy at 0 K (Hartree): -388.302933
Internal energy at 298.15 K (Hartree): -388.294149
Enthalpy at 298.15 K (Hartree): -388.293204
Free energy at 298.15 K (Hartree): -388.335895
Heat capacity at 298.15 K (cal/mol K): 35.415
Atomization energy at 0 K (kcal/mol): -2171.4045332041
Atomization energy at 298.15 K (kcal/mol): -2186.3342273321
Atomization enthalpy at 298.15 K (kcal/mol): -2199.374491861
Atomization free energy at 298.15 K (kcal/mol): -2016.0916631411