Molecule SMILES: O=CCN1CC1C#N
Rotational constants A, B, C (GHz): 4.2635, 1.16753, 0.99511
Dipole moment mu (Debye): 3.5951
Isotropic polarizability alpha (Bohr^3): 63.61
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1112.3994
Zero-point vibrational energy (Hartree): 0.105512
Internal energy at 0 K (Hartree): -378.701251
Internal energy at 298.15 K (Hartree): -378.693285
Enthalpy at 298.15 K (Hartree): -378.69234
Free energy at 298.15 K (Hartree): -378.734748
Heat capacity at 298.15 K (cal/mol K): 27.235
Atomization energy at 0 K (kcal/mol): -1401.511231068
Atomization energy at 298.15 K (kcal/mol): -1408.9553703351
Atomization enthalpy at 298.15 K (kcal/mol): -1416.659298328
Atomization free energy at 298.15 K (kcal/mol): -1308.528829975