Molecule SMILES: O=CC1NC1C(=O)C#N
Rotational constants A, B, C (GHz): 3.2496, 0.96792, 0.89452
Dipole moment mu (Debye): 4.1034
Isotropic polarizability alpha (Bohr^3): 66.73
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): -0.1107
HOMO-LUMO gap (Hartree): 0.1589
Electronic spatial extent r2 (Bohr^2): 1271.6104
Zero-point vibrational energy (Hartree): 0.087231
Internal energy at 0 K (Hartree): -452.731113
Internal energy at 298.15 K (Hartree): -452.722533
Enthalpy at 298.15 K (Hartree): -452.721589
Free energy at 298.15 K (Hartree): -452.766117
Heat capacity at 298.15 K (cal/mol K): 29.08
Atomization energy at 0 K (kcal/mol): -1380.068621029
Atomization energy at 298.15 K (kcal/mol): -1386.238917026
Atomization enthalpy at 298.15 K (kcal/mol): -1393.349849014
Atomization free energy at 298.15 K (kcal/mol): -1292.0196956941