Molecule SMILES: O=CC1NC1CCC#N
Rotational constants A, B, C (GHz): 3.78195, 0.68386, 0.61023
Dipole moment mu (Debye): 4.8795
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1730.793
Zero-point vibrational energy (Hartree): 0.135036
Internal energy at 0 K (Hartree): -418.003814
Internal energy at 298.15 K (Hartree): -417.994583
Enthalpy at 298.15 K (Hartree): -417.993639
Free energy at 298.15 K (Hartree): -418.039327
Heat capacity at 298.15 K (cal/mol K): 32.093
Atomization energy at 0 K (kcal/mol): -1687.181565773
Atomization energy at 298.15 K (kcal/mol): -1696.498191896
Atomization enthalpy at 298.15 K (kcal/mol): -1705.981107904
Atomization free energy at 298.15 K (kcal/mol): -1572.966142647