Molecule SMILES: OC1C2C3C4C3N2CC14
Rotational constants A, B, C (GHz): 3.08742, 2.01636, 1.77203
Dipole moment mu (Debye): 1.7935
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 837.8438
Zero-point vibrational energy (Hartree): 0.151584
Internal energy at 0 K (Hartree): -401.902166
Internal energy at 298.15 K (Hartree): -401.896134
Enthalpy at 298.15 K (Hartree): -401.89519
Free energy at 298.15 K (Hartree): -401.932121
Heat capacity at 298.15 K (cal/mol K): 26.536
Atomization energy at 0 K (kcal/mol): -1772.0007022851
Atomization energy at 298.15 K (kcal/mol): -1784.2139099521
Atomization enthalpy at 298.15 K (kcal/mol): -1794.289821965
Atomization free energy at 298.15 K (kcal/mol): -1647.92021017