Molecule SMILES: OC1CC2NC12C1CO1
Rotational constants A, B, C (GHz): 2.74375, 1.39772, 1.19563
Dipole moment mu (Debye): 2.5047
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 1092.7573
Zero-point vibrational energy (Hartree): 0.147857
Internal energy at 0 K (Hartree): -439.010932
Internal energy at 298.15 K (Hartree): -439.002886
Enthalpy at 298.15 K (Hartree): -439.001942
Free energy at 298.15 K (Hartree): -439.043845
Heat capacity at 298.15 K (cal/mol K): 30.837
Atomization energy at 0 K (kcal/mol): -1703.5764934161
Atomization energy at 298.15 K (kcal/mol): -1714.525270448
Atomization enthalpy at 298.15 K (kcal/mol): -1724.601182461
Atomization free energy at 298.15 K (kcal/mol): -1581.096149251