Molecule SMILES: CCCC1CC(N1)C#N
Rotational constants A, B, C (GHz): 5.73436, 0.65119, 0.62494
Dipole moment mu (Debye): 5.1232
Isotropic polarizability alpha (Bohr^3): 84.46
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 1821.9062
Zero-point vibrational energy (Hartree): 0.182811
Internal energy at 0 K (Hartree): -383.268536
Internal energy at 298.15 K (Hartree): -383.258825
Enthalpy at 298.15 K (Hartree): -383.257881
Free energy at 298.15 K (Hartree): -383.303991
Heat capacity at 298.15 K (cal/mol K): 35.109
Atomization energy at 0 K (kcal/mol): -1989.287616206
Atomization energy at 298.15 K (kcal/mol): -2001.8578764941
Atomization enthalpy at 298.15 K (kcal/mol): -2013.712776522
Atomization free energy at 298.15 K (kcal/mol): -1848.5498976861