Molecule SMILES: CC1C2C3C4N3C1C24O
Rotational constants A, B, C (GHz): 3.01052, 1.77131, 1.45141
Dipole moment mu (Debye): 2.3015
Isotropic polarizability alpha (Bohr^3): 73.73
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): 0.0594
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 948.7768
Zero-point vibrational energy (Hartree): 0.147744
Internal energy at 0 K (Hartree): -401.858431
Internal energy at 298.15 K (Hartree): -401.851033
Enthalpy at 298.15 K (Hartree): -401.850088
Free energy at 298.15 K (Hartree): -401.889835
Heat capacity at 298.15 K (cal/mol K): 29.842
Atomization energy at 0 K (kcal/mol): -1744.55659617
Atomization energy at 298.15 K (kcal/mol): -1755.912626543
Atomization enthalpy at 298.15 K (kcal/mol): -1765.987911047
Atomization free energy at 298.15 K (kcal/mol): -1621.3853645961