Molecule SMILES: O=CNC1CC1C1CO1
Rotational constants A, B, C (GHz): 3.72968, 0.96304, 0.85595
Dipole moment mu (Debye): 4.4034
Isotropic polarizability alpha (Bohr^3): 74.89
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1354.732
Zero-point vibrational energy (Hartree): 0.147499
Internal energy at 0 K (Hartree): -439.068811
Internal energy at 298.15 K (Hartree): -439.060144
Enthalpy at 298.15 K (Hartree): -439.0592
Free energy at 298.15 K (Hartree): -439.103216
Heat capacity at 298.15 K (cal/mol K): 31.603
Atomization energy at 0 K (kcal/mol): -1739.896086827
Atomization energy at 298.15 K (kcal/mol): -1750.45518077
Atomization enthalpy at 298.15 K (kcal/mol): -1760.531092783
Atomization free energy at 298.15 K (kcal/mol): -1618.35198609