Molecule SMILES: CC12C3C4C1C(N23)C4=O
Rotational constants A, B, C (GHz): 5.061, 1.34672, 1.31443
Dipole moment mu (Debye): 3.5897
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 983.115
Zero-point vibrational energy (Hartree): 0.124604
Internal energy at 0 K (Hartree): -400.67647
Internal energy at 298.15 K (Hartree): -400.669603
Enthalpy at 298.15 K (Hartree): -400.668659
Free energy at 298.15 K (Hartree): -400.707562
Heat capacity at 298.15 K (cal/mol K): 27.308
Atomization energy at 0 K (kcal/mol): -1630.7170509351
Atomization energy at 298.15 K (kcal/mol): -1640.6291830991
Atomization enthalpy at 298.15 K (kcal/mol): -1649.519103102
Atomization free energy at 298.15 K (kcal/mol): -1520.7209983251