Molecule SMILES: OC1C2NC1C2(O)C#C
Rotational constants A, B, C (GHz): 3.73667, 1.28638, 1.07548
Dipole moment mu (Debye): 3.1587
Isotropic polarizability alpha (Bohr^3): 71.74
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1092.3379
Zero-point vibrational energy (Hartree): 0.123056
Internal energy at 0 K (Hartree): -437.767765
Internal energy at 298.15 K (Hartree): -437.759681
Enthalpy at 298.15 K (Hartree): -437.758737
Free energy at 298.15 K (Hartree): -437.79991
Heat capacity at 298.15 K (cal/mol K): 31.986
Atomization energy at 0 K (kcal/mol): -1551.329632327
Atomization energy at 298.15 K (kcal/mol): -1560.477458529
Atomization enthalpy at 298.15 K (kcal/mol): -1569.367378532
Atomization free energy at 298.15 K (kcal/mol): -1441.738323022