Molecule SMILES: O=C1CC2NC2C1C#C
Rotational constants A, B, C (GHz): 2.55611, 1.65887, 1.1421
Dipole moment mu (Debye): 4.1808
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1054.8388
Zero-point vibrational energy (Hartree): 0.12397
Internal energy at 0 K (Hartree): -400.71373
Internal energy at 298.15 K (Hartree): -400.705905
Enthalpy at 298.15 K (Hartree): -400.70496
Free energy at 298.15 K (Hartree): -400.746327
Heat capacity at 298.15 K (cal/mol K): 30.095
Atomization energy at 0 K (kcal/mol): -1654.098036275
Atomization energy at 298.15 K (kcal/mol): -1663.409014817
Atomization enthalpy at 298.15 K (kcal/mol): -1672.298307311
Atomization free energy at 298.15 K (kcal/mol): -1545.04638471