Molecule SMILES: CC1N2C3C4C3C1(O)C24
Rotational constants A, B, C (GHz): 2.47966, 2.15326, 1.5789
Dipole moment mu (Debye): 0.7913
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 905.6551
Zero-point vibrational energy (Hartree): 0.148034
Internal energy at 0 K (Hartree): -401.852039
Internal energy at 298.15 K (Hartree): -401.844836
Enthalpy at 298.15 K (Hartree): -401.843892
Free energy at 298.15 K (Hartree): -401.883134
Heat capacity at 298.15 K (cal/mol K): 29.656
Atomization energy at 0 K (kcal/mol): -1740.545558642
Atomization energy at 298.15 K (kcal/mol): -1752.02395327
Atomization enthalpy at 298.15 K (kcal/mol): -1762.099865283
Atomization free energy at 298.15 K (kcal/mol): -1617.180426787