Molecule SMILES: C1CC1(C(=O)CCO)O
Rotational constants A, B, C (GHz): 3.61227, 0.86094, 0.7439
Dipole moment mu (Debye): 1.2482
Isotropic polarizability alpha (Bohr^3): 73.07
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1527.9758
Zero-point vibrational energy (Hartree): 0.156095
Internal energy at 0 K (Hartree): -460.158716
Internal energy at 298.15 K (Hartree): -460.148665
Enthalpy at 298.15 K (Hartree): -460.147721
Free energy at 298.15 K (Hartree): -460.194415
Heat capacity at 298.15 K (cal/mol K): 36.266
Atomization energy at 0 K (kcal/mol): -1808.2406020531
Atomization energy at 298.15 K (kcal/mol): -1818.819776284
Atomization enthalpy at 298.15 K (kcal/mol): -1829.4886843021
Atomization free energy at 298.15 K (kcal/mol): -1680.875100323