Molecule SMILES: CC12C3C(O)C(N13)C2=O
Rotational constants A, B, C (GHz): 2.51346, 1.72668, 1.38035
Dipole moment mu (Debye): 2.9481
Isotropic polarizability alpha (Bohr^3): 69.1
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 979.0666
Zero-point vibrational energy (Hartree): 0.123324
Internal energy at 0 K (Hartree): -437.845597
Internal energy at 298.15 K (Hartree): -437.837551
Enthalpy at 298.15 K (Hartree): -437.836607
Free energy at 298.15 K (Hartree): -437.878088
Heat capacity at 298.15 K (cal/mol K): 30.092
Atomization energy at 0 K (kcal/mol): -1600.1699128151
Atomization energy at 298.15 K (kcal/mol): -1609.341584359
Atomization enthalpy at 298.15 K (kcal/mol): -1618.2315043621
Atomization free energy at 298.15 K (kcal/mol): -1490.795721624