Molecule SMILES: O=C1CC2NC1C2C#N
Rotational constants A, B, C (GHz): 4.06088, 1.18877, 1.10551
Dipole moment mu (Debye): 3.6195
Isotropic polarizability alpha (Bohr^3): 70.4
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1079.0538
Zero-point vibrational energy (Hartree): 0.114757
Internal energy at 0 K (Hartree): -416.805415
Internal energy at 298.15 K (Hartree): -416.798385
Enthalpy at 298.15 K (Hartree): -416.797441
Free energy at 298.15 K (Hartree): -416.837073
Heat capacity at 298.15 K (cal/mol K): 26.996
Atomization energy at 0 K (kcal/mol): -1563.027027596
Atomization energy at 298.15 K (kcal/mol): -1571.9476955401
Atomization enthalpy at 298.15 K (kcal/mol): -1580.244619538
Atomization free energy at 298.15 K (kcal/mol): -1459.763519047