Molecule SMILES: O=C1CC2NC12C1CO1
Rotational constants A, B, C (GHz): 2.9977, 1.38169, 1.12897
Dipole moment mu (Debye): 2.7686
Isotropic polarizability alpha (Bohr^3): 69.2
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1082.3427
Zero-point vibrational energy (Hartree): 0.123725
Internal energy at 0 K (Hartree): -437.825254
Internal energy at 298.15 K (Hartree): -437.817456
Enthalpy at 298.15 K (Hartree): -437.816512
Free energy at 298.15 K (Hartree): -437.858233
Heat capacity at 298.15 K (cal/mol K): 28.945
Atomization energy at 0 K (kcal/mol): -1587.404497228
Atomization energy at 298.15 K (kcal/mol): -1596.731791004
Atomization enthalpy at 298.15 K (kcal/mol): -1605.621711007
Atomization free energy at 298.15 K (kcal/mol): -1478.336530429