Molecule SMILES: O=C1CC2NC1C21CO1
Rotational constants A, B, C (GHz): 3.00308, 1.56243, 1.38993
Dipole moment mu (Debye): 2.934
Isotropic polarizability alpha (Bohr^3): 68.99
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 962.7783
Zero-point vibrational energy (Hartree): 0.125479
Internal energy at 0 K (Hartree): -437.843085
Internal energy at 298.15 K (Hartree): -437.836178
Enthalpy at 298.15 K (Hartree): -437.835233
Free energy at 298.15 K (Hartree): -437.874414
Heat capacity at 298.15 K (cal/mol K): 27.397
Atomization energy at 0 K (kcal/mol): -1598.593610207
Atomization energy at 298.15 K (kcal/mol): -1608.480014502
Atomization enthalpy at 298.15 K (kcal/mol): -1617.369306996
Atomization free energy at 298.15 K (kcal/mol): -1488.4902535581