Molecule SMILES: CC1CN1C1C(O)C1O
Rotational constants A, B, C (GHz): 2.96885, 1.11225, 1.04289
Dipole moment mu (Debye): 2.8214
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 1259.7999
Zero-point vibrational energy (Hartree): 0.169829
Internal energy at 0 K (Hartree): -440.222932
Internal energy at 298.15 K (Hartree): -440.213855
Enthalpy at 298.15 K (Hartree): -440.212911
Free energy at 298.15 K (Hartree): -440.257047
Heat capacity at 298.15 K (cal/mol K): 34.697
Atomization energy at 0 K (kcal/mol): -1836.2657815021
Atomization energy at 298.15 K (kcal/mol): -1848.3447022431
Atomization enthalpy at 298.15 K (kcal/mol): -1859.606606266
Atomization free energy at 298.15 K (kcal/mol): -1701.168741383