Molecule SMILES: N=CN1C(C=O)C1C#C
Rotational constants A, B, C (GHz): 1.86812, 1.77328, 1.36201
Dipole moment mu (Debye): 2.5839
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0505
HOMO-LUMO gap (Hartree): 0.1924
Electronic spatial extent r2 (Bohr^2): 1023.944
Zero-point vibrational energy (Hartree): 0.109809
Internal energy at 0 K (Hartree): -416.74004
Internal energy at 298.15 K (Hartree): -416.731136
Enthalpy at 298.15 K (Hartree): -416.730192
Free energy at 298.15 K (Hartree): -416.773911
Heat capacity at 298.15 K (cal/mol K): 31.609
Atomization energy at 0 K (kcal/mol): -1522.003626721
Atomization energy at 298.15 K (kcal/mol): -1529.748342799
Atomization enthalpy at 298.15 K (kcal/mol): -1538.045266797
Atomization free energy at 298.15 K (kcal/mol): -1420.128795589