Molecule SMILES: CC1CC(CO)O1
Rotational constants A, B, C (GHz): 5.27803, 1.69725, 1.54148
Dipole moment mu (Debye): 2.6241
Isotropic polarizability alpha (Bohr^3): 60.43
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 853.6911
Zero-point vibrational energy (Hartree): 0.148037
Internal energy at 0 K (Hartree): -346.839066
Internal energy at 298.15 K (Hartree): -346.831517
Enthalpy at 298.15 K (Hartree): -346.830573
Free energy at 298.15 K (Hartree): -346.871068
Heat capacity at 298.15 K (cal/mol K): 27.402
Atomization energy at 0 K (kcal/mol): -1552.0293048621
Atomization energy at 298.15 K (kcal/mol): -1562.4007736141
Atomization enthalpy at 298.15 K (kcal/mol): -1571.88494464
Atomization free energy at 298.15 K (kcal/mol): -1440.854162841