Molecule SMILES: OC1C2C3C2N2CC3C12
Rotational constants A, B, C (GHz): 3.41309, 1.82446, 1.63078
Dipole moment mu (Debye): 0.7943
Isotropic polarizability alpha (Bohr^3): 73
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 875.4112
Zero-point vibrational energy (Hartree): 0.151407
Internal energy at 0 K (Hartree): -401.89936
Internal energy at 298.15 K (Hartree): -401.893141
Enthalpy at 298.15 K (Hartree): -401.892197
Free energy at 298.15 K (Hartree): -401.92961
Heat capacity at 298.15 K (cal/mol K): 26.709
Atomization energy at 0 K (kcal/mol): -1770.2399120311
Atomization energy at 298.15 K (kcal/mol): -1782.335775515
Atomization enthalpy at 298.15 K (kcal/mol): -1792.411687528
Atomization free energy at 298.15 K (kcal/mol): -1646.3445350711