Molecule SMILES: C1NC1C1CO1
Rotational constants A, B, C (GHz): 10.64531, 2.29727, 2.08154
Dipole moment mu (Debye): 2.6444
Isotropic polarizability alpha (Bohr^3): 50.31
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3238
Electronic spatial extent r2 (Bohr^2): 605.2204
Zero-point vibrational energy (Hartree): 0.108598
Internal energy at 0 K (Hartree): -286.432042
Internal energy at 298.15 K (Hartree): -286.426314
Enthalpy at 298.15 K (Hartree): -286.42537
Free energy at 298.15 K (Hartree): -286.461426
Heat capacity at 298.15 K (cal/mol K): 20.405
Atomization energy at 0 K (kcal/mol): -1188.880433927
Atomization energy at 298.15 K (kcal/mol): -1196.839758083
Atomization enthalpy at 298.15 K (kcal/mol): -1203.952572598
Atomization free energy at 298.15 K (kcal/mol): -1105.19395116