Molecule SMILES: CC1C2C3C(O)C3N12
Rotational constants A, B, C (GHz): 2.95411, 2.50265, 1.70513
Dipole moment mu (Debye): 1.33
Isotropic polarizability alpha (Bohr^3): 67.85
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): 0.0542
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 805.4182
Zero-point vibrational energy (Hartree): 0.141713
Internal energy at 0 K (Hartree): -363.745306
Internal energy at 298.15 K (Hartree): -363.737891
Enthalpy at 298.15 K (Hartree): -363.736947
Free energy at 298.15 K (Hartree): -363.776885
Heat capacity at 298.15 K (cal/mol K): 28.623
Atomization energy at 0 K (kcal/mol): -1577.4176914931
Atomization energy at 298.15 K (kcal/mol): -1587.8738739601
Atomization enthalpy at 298.15 K (kcal/mol): -1597.357417477
Atomization free energy at 298.15 K (kcal/mol): -1463.4833923991