Molecule SMILES: CC1N2C3C(C2=O)C13O
Rotational constants A, B, C (GHz): 2.69155, 1.73599, 1.3616
Dipole moment mu (Debye): 3.7636
Isotropic polarizability alpha (Bohr^3): 68.49
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 959.1058
Zero-point vibrational energy (Hartree): 0.123213
Internal energy at 0 K (Hartree): -437.8338
Internal energy at 298.15 K (Hartree): -437.826048
Enthalpy at 298.15 K (Hartree): -437.825104
Free energy at 298.15 K (Hartree): -437.865704
Heat capacity at 298.15 K (cal/mol K): 30.093
Atomization energy at 0 K (kcal/mol): -1592.767189142
Atomization energy at 298.15 K (kcal/mol): -1602.1233483321
Atomization enthalpy at 298.15 K (kcal/mol): -1611.013268335
Atomization free energy at 298.15 K (kcal/mol): -1483.024650168