Molecule SMILES: OC1C2NC1C2C#C
Rotational constants A, B, C (GHz): 4.37077, 1.59248, 1.34423
Dipole moment mu (Debye): 2.108
Isotropic polarizability alpha (Bohr^3): 67.71
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 905.8493
Zero-point vibrational energy (Hartree): 0.119142
Internal energy at 0 K (Hartree): -362.55073
Internal energy at 298.15 K (Hartree): -362.543915
Enthalpy at 298.15 K (Hartree): -362.542971
Free energy at 298.15 K (Hartree): -362.581538
Heat capacity at 298.15 K (cal/mol K): 27.04
Atomization energy at 0 K (kcal/mol): -1455.662120223
Atomization energy at 298.15 K (kcal/mol): -1464.7177026021
Atomization enthalpy at 298.15 K (kcal/mol): -1473.015254109
Atomization free energy at 298.15 K (kcal/mol): -1354.6149734621