Molecule SMILES: OC1C2NC2CC1C#C
Rotational constants A, B, C (GHz): 3.19188, 1.35509, 1.10951
Dipole moment mu (Debye): 3.4235
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0529
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 1110.4638
Zero-point vibrational energy (Hartree): 0.148583
Internal energy at 0 K (Hartree): -401.893347
Internal energy at 298.15 K (Hartree): -401.885313
Enthalpy at 298.15 K (Hartree): -401.884369
Free energy at 298.15 K (Hartree): -401.926021
Heat capacity at 298.15 K (cal/mol K): 31.748
Atomization energy at 0 K (kcal/mol): -1766.466700414
Atomization energy at 298.15 K (kcal/mol): -1777.423635063
Atomization enthalpy at 298.15 K (kcal/mol): -1787.499547076
Atomization free energy at 298.15 K (kcal/mol): -1644.09240527