Molecule SMILES: OC1C2C3C4C(N23)C14O
Rotational constants A, B, C (GHz): 2.69552, 2.15207, 1.50221
Dipole moment mu (Debye): 0.2299
Isotropic polarizability alpha (Bohr^3): 65.33
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0602
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 868.0017
Zero-point vibrational energy (Hartree): 0.125174
Internal energy at 0 K (Hartree): -437.807878
Internal energy at 298.15 K (Hartree): -437.801029
Enthalpy at 298.15 K (Hartree): -437.800085
Free energy at 298.15 K (Hartree): -437.838683
Heat capacity at 298.15 K (cal/mol K): 28.276
Atomization energy at 0 K (kcal/mol): -1576.5009008441
Atomization energy at 298.15 K (kcal/mol): -1586.4237006611
Atomization enthalpy at 298.15 K (kcal/mol): -1595.313620664
Atomization free energy at 298.15 K (kcal/mol): -1466.068729479