Molecule SMILES: CN1CC1C(C)(O)CO
Rotational constants A, B, C (GHz): 3.03947, 1.05017, 0.98003
Dipole moment mu (Debye): 1.208
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0535
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1325.086
Zero-point vibrational energy (Hartree): 0.191976
Internal energy at 0 K (Hartree): -441.439893
Internal energy at 298.15 K (Hartree): -441.429552
Enthalpy at 298.15 K (Hartree): -441.428608
Free energy at 298.15 K (Hartree): -441.47496
Heat capacity at 298.15 K (cal/mol K): 39.001
Atomization energy at 0 K (kcal/mol): -1972.068141737
Atomization energy at 298.15 K (kcal/mol): -1985.1309965901
Atomization enthalpy at 298.15 K (kcal/mol): -1997.578892623
Atomization free energy at 298.15 K (kcal/mol): -1824.197528414