Molecule SMILES: OC1C=C(C#C)C2NC12
Rotational constants A, B, C (GHz): 3.57353, 1.21225, 1.01117
Dipole moment mu (Debye): 2.4251
Isotropic polarizability alpha (Bohr^3): 79.91
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.1989
Electronic spatial extent r2 (Bohr^2): 1158.163
Zero-point vibrational energy (Hartree): 0.124736
Internal energy at 0 K (Hartree): -400.692552
Internal energy at 298.15 K (Hartree): -400.68478
Enthalpy at 298.15 K (Hartree): -400.683836
Free energy at 298.15 K (Hartree): -400.724753
Heat capacity at 298.15 K (cal/mol K): 30.523
Atomization energy at 0 K (kcal/mol): -1640.808650673
Atomization energy at 298.15 K (kcal/mol): -1650.1528871921
Atomization enthalpy at 298.15 K (kcal/mol): -1659.042807195
Atomization free energy at 298.15 K (kcal/mol): -1531.508505544