Molecule SMILES: O=CC1CCNC1C#N
Rotational constants A, B, C (GHz): 2.16077, 1.47419, 1.05806
Dipole moment mu (Debye): 4.5376
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1150.8417
Zero-point vibrational energy (Hartree): 0.137021
Internal energy at 0 K (Hartree): -418.023268
Internal energy at 298.15 K (Hartree): -418.014643
Enthalpy at 298.15 K (Hartree): -418.013698
Free energy at 298.15 K (Hartree): -418.057857
Heat capacity at 298.15 K (cal/mol K): 30.519
Atomization energy at 0 K (kcal/mol): -1699.389125859
Atomization energy at 298.15 K (kcal/mol): -1709.086022436
Atomization enthalpy at 298.15 K (kcal/mol): -1718.568310935
Atomization free energy at 298.15 K (kcal/mol): -1584.5938844171