Molecule SMILES: O=C1CC2NC12C#C
Rotational constants A, B, C (GHz): 3.39623, 1.98587, 1.42112
Dipole moment mu (Debye): 3.5828
Isotropic polarizability alpha (Bohr^3): 67.24
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 847.7916
Zero-point vibrational energy (Hartree): 0.094155
Internal energy at 0 K (Hartree): -361.395395
Internal energy at 298.15 K (Hartree): -361.388362
Enthalpy at 298.15 K (Hartree): -361.387418
Free energy at 298.15 K (Hartree): -361.426603
Heat capacity at 298.15 K (cal/mol K): 26.514
Atomization energy at 0 K (kcal/mol): -1358.530629622
Atomization energy at 298.15 K (kcal/mol): -1365.672309551
Atomization enthalpy at 298.15 K (kcal/mol): -1372.783869048
Atomization free energy at 298.15 K (kcal/mol): -1271.1054482331