Molecule SMILES: O=C1CNCC1C#N
Rotational constants A, B, C (GHz): 3.37571, 1.82521, 1.2617
Dipole moment mu (Debye): 5.0562
Isotropic polarizability alpha (Bohr^3): 62.18
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 909.1338
Zero-point vibrational energy (Hartree): 0.108635
Internal energy at 0 K (Hartree): -378.746915
Internal energy at 298.15 K (Hartree): -378.739802
Enthalpy at 298.15 K (Hartree): -378.738858
Free energy at 298.15 K (Hartree): -378.778734
Heat capacity at 298.15 K (cal/mol K): 25.792
Atomization energy at 0 K (kcal/mol): -1430.165802044
Atomization energy at 298.15 K (kcal/mol): -1438.1452064881
Atomization enthalpy at 298.15 K (kcal/mol): -1445.84976199
Atomization free energy at 298.15 K (kcal/mol): -1336.130440849