Molecule SMILES: O=CC1(CCCN1)C#N
Rotational constants A, B, C (GHz): 2.13361, 1.57615, 1.20272
Dipole moment mu (Debye): 4.1585
Isotropic polarizability alpha (Bohr^3): 72.84
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.0569
HOMO-LUMO gap (Hartree): 0.1953
Electronic spatial extent r2 (Bohr^2): 1088.075
Zero-point vibrational energy (Hartree): 0.1368
Internal energy at 0 K (Hartree): -418.028811
Internal energy at 298.15 K (Hartree): -418.020373
Enthalpy at 298.15 K (Hartree): -418.019428
Free energy at 298.15 K (Hartree): -418.062355
Heat capacity at 298.15 K (cal/mol K): 30.846
Atomization energy at 0 K (kcal/mol): -1702.8674082461
Atomization energy at 298.15 K (kcal/mol): -1712.6816490061
Atomization enthalpy at 298.15 K (kcal/mol): -1722.163937505
Atomization free energy at 298.15 K (kcal/mol): -1587.4164198991