Molecule SMILES: OC1CC2NC12C#C
Rotational constants A, B, C (GHz): 3.49192, 1.77638, 1.47064
Dipole moment mu (Debye): 2.411
Isotropic polarizability alpha (Bohr^3): 69.21
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 878.6816
Zero-point vibrational energy (Hartree): 0.118468
Internal energy at 0 K (Hartree): -362.581516
Internal energy at 298.15 K (Hartree): -362.574223
Enthalpy at 298.15 K (Hartree): -362.573279
Free energy at 298.15 K (Hartree): -362.612806
Heat capacity at 298.15 K (cal/mol K): 28.332
Atomization energy at 0 K (kcal/mol): -1474.9806122971
Atomization energy at 298.15 K (kcal/mol): -1483.7362453741
Atomization enthalpy at 298.15 K (kcal/mol): -1492.033796881
Atomization free energy at 298.15 K (kcal/mol): -1374.235924874