Molecule SMILES: CCCC1CN1C1CC1
Rotational constants A, B, C (GHz): 3.30717, 0.80826, 0.71859
Dipole moment mu (Debye): 1.2346
Isotropic polarizability alpha (Bohr^3): 90.42
HOMO energy (Hartree): -0.208
LUMO energy (Hartree): 0.0895
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 1706.0494
Zero-point vibrational energy (Hartree): 0.216763
Internal energy at 0 K (Hartree): -368.367531
Internal energy at 298.15 K (Hartree): -368.357501
Enthalpy at 298.15 K (Hartree): -368.356557
Free energy at 298.15 K (Hartree): -368.403361
Heat capacity at 298.15 K (cal/mol K): 37.428
Atomization energy at 0 K (kcal/mol): -2199.669421091
Atomization energy at 298.15 K (kcal/mol): -2214.7057917491
Atomization enthalpy at 298.15 K (kcal/mol): -2228.339679792
Atomization free energy at 298.15 K (kcal/mol): -2039.4186827071