Molecule SMILES: C1CC(C1)(CO)O
Rotational constants A, B, C (GHz): 4.27013, 2.09355, 1.88016
Dipole moment mu (Debye): 2.2653
Isotropic polarizability alpha (Bohr^3): 59.99
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 756.2771
Zero-point vibrational energy (Hartree): 0.147982
Internal energy at 0 K (Hartree): -346.839895
Internal energy at 298.15 K (Hartree): -346.832442
Enthalpy at 298.15 K (Hartree): -346.831497
Free energy at 298.15 K (Hartree): -346.870982
Heat capacity at 298.15 K (cal/mol K): 28.276
Atomization energy at 0 K (kcal/mol): -1552.549509823
Atomization energy at 298.15 K (kcal/mol): -1562.981219439
Atomization enthalpy at 298.15 K (kcal/mol): -1572.464762956
Atomization free energy at 298.15 K (kcal/mol): -1440.8001970671