Molecule SMILES: COCC1C2CC3C2N13
Rotational constants A, B, C (GHz): 4.36676, 1.00052, 0.95841
Dipole moment mu (Debye): 1.3277
Isotropic polarizability alpha (Bohr^3): 78.68
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 1312.4536
Zero-point vibrational energy (Hartree): 0.171528
Internal energy at 0 K (Hartree): -403.061849
Internal energy at 298.15 K (Hartree): -403.053647
Enthalpy at 298.15 K (Hartree): -403.052703
Free energy at 298.15 K (Hartree): -403.095457
Heat capacity at 298.15 K (cal/mol K): 30.924
Atomization energy at 0 K (kcal/mol): -1871.8606020181
Atomization energy at 298.15 K (kcal/mol): -1884.4892206431
Atomization enthalpy at 298.15 K (kcal/mol): -1895.751124666
Atomization free energy at 298.15 K (kcal/mol): -1736.7014385081