Molecule SMILES: CC1NC1C1C(O)C1O
Rotational constants A, B, C (GHz): 2.76752, 1.16753, 0.98305
Dipole moment mu (Debye): 2.0559
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.051
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 1269.4072
Zero-point vibrational energy (Hartree): 0.169831
Internal energy at 0 K (Hartree): -440.229677
Internal energy at 298.15 K (Hartree): -440.220103
Enthalpy at 298.15 K (Hartree): -440.219159
Free energy at 298.15 K (Hartree): -440.264717
Heat capacity at 298.15 K (cal/mol K): 35.64
Atomization energy at 0 K (kcal/mol): -1840.498329707
Atomization energy at 298.15 K (kcal/mol): -1852.265378475
Atomization enthalpy at 298.15 K (kcal/mol): -1863.527282498
Atomization free energy at 298.15 K (kcal/mol): -1705.9817354131