Molecule SMILES: CCCC12CN3C1CC23
Rotational constants A, B, C (GHz): 3.76423, 0.99695, 0.9108
Dipole moment mu (Debye): 2.005
Isotropic polarizability alpha (Bohr^3): 86.53
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 1397.9911
Zero-point vibrational energy (Hartree): 0.194263
Internal energy at 0 K (Hartree): -367.122091
Internal energy at 298.15 K (Hartree): -367.113458
Enthalpy at 298.15 K (Hartree): -367.112514
Free energy at 298.15 K (Hartree): -367.155979
Heat capacity at 298.15 K (cal/mol K): 33.225
Atomization energy at 0 K (kcal/mol): -2045.9962320451
Atomization energy at 298.15 K (kcal/mol): -2060.132127288
Atomization enthalpy at 298.15 K (kcal/mol): -2072.580023321
Atomization free energy at 298.15 K (kcal/mol): -1897.8978329551