Molecule SMILES: O=C1NC(C#C)C2CN12
Rotational constants A, B, C (GHz): 3.31679, 1.35981, 1.12731
Dipole moment mu (Debye): 4.5426
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1059.9976
Zero-point vibrational energy (Hartree): 0.113223
Internal energy at 0 K (Hartree): -416.782849
Internal energy at 298.15 K (Hartree): -416.775138
Enthalpy at 298.15 K (Hartree): -416.774194
Free energy at 298.15 K (Hartree): -416.815432
Heat capacity at 298.15 K (cal/mol K): 29.175
Atomization energy at 0 K (kcal/mol): -1548.866659502
Atomization energy at 298.15 K (kcal/mol): -1557.3599938171
Atomization enthalpy at 298.15 K (kcal/mol): -1565.656917815
Atomization free energy at 298.15 K (kcal/mol): -1446.183596778