Molecule SMILES: CC12OC3C1C2NC3=O
Rotational constants A, B, C (GHz): 4.05043, 1.43213, 1.29613
Dipole moment mu (Debye): 4.6157
Isotropic polarizability alpha (Bohr^3): 68.7
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 987.9896
Zero-point vibrational energy (Hartree): 0.125215
Internal energy at 0 K (Hartree): -437.876419
Internal energy at 298.15 K (Hartree): -437.869297
Enthalpy at 298.15 K (Hartree): -437.868352
Free energy at 298.15 K (Hartree): -437.907667
Heat capacity at 298.15 K (cal/mol K): 28.344
Atomization energy at 0 K (kcal/mol): -1619.5109952131
Atomization energy at 298.15 K (kcal/mol): -1629.2624850731
Atomization enthalpy at 298.15 K (kcal/mol): -1638.151777567
Atomization free energy at 298.15 K (kcal/mol): -1509.356810335