Molecule SMILES: O=CC1CN1CC#N
Rotational constants A, B, C (GHz): 6.32191, 0.99791, 0.91093
Dipole moment mu (Debye): 2.0255
Isotropic polarizability alpha (Bohr^3): 65.06
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): -0.0527
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1183.297
Zero-point vibrational energy (Hartree): 0.105832
Internal energy at 0 K (Hartree): -378.698675
Internal energy at 298.15 K (Hartree): -378.690817
Enthalpy at 298.15 K (Hartree): -378.689873
Free energy at 298.15 K (Hartree): -378.731741
Heat capacity at 298.15 K (cal/mol K): 27.191
Atomization energy at 0 K (kcal/mol): -1399.894767884
Atomization energy at 298.15 K (kcal/mol): -1407.406678123
Atomization enthalpy at 298.15 K (kcal/mol): -1415.111233625
Atomization free energy at 298.15 K (kcal/mol): -1306.641910412