Molecule SMILES: CCCC1(CN1)C1CN1
Rotational constants A, B, C (GHz): 2.3218, 1.07839, 0.84075
Dipole moment mu (Debye): 2.9716
Isotropic polarizability alpha (Bohr^3): 85.82
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1484.7901
Zero-point vibrational energy (Hartree): 0.206369
Internal energy at 0 K (Hartree): -384.41549
Internal energy at 298.15 K (Hartree): -384.405772
Enthalpy at 298.15 K (Hartree): -384.404827
Free energy at 298.15 K (Hartree): -384.450415
Heat capacity at 298.15 K (cal/mol K): 36.612
Atomization energy at 0 K (kcal/mol): -2081.159953878
Atomization energy at 298.15 K (kcal/mol): -2095.5029270911
Atomization enthalpy at 298.15 K (kcal/mol): -2108.54319162
Atomization free energy at 298.15 K (kcal/mol): -1926.7186938161