Molecule SMILES: CC12C3C=CN(C13)C2=O
Rotational constants A, B, C (GHz): 2.64888, 2.06226, 1.44948
Dipole moment mu (Debye): 3.8756
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 914.4873
Zero-point vibrational energy (Hartree): 0.124573
Internal energy at 0 K (Hartree): -400.727503
Internal energy at 298.15 K (Hartree): -400.720276
Enthalpy at 298.15 K (Hartree): -400.719332
Free energy at 298.15 K (Hartree): -400.758981
Heat capacity at 298.15 K (cal/mol K): 28.287
Atomization energy at 0 K (kcal/mol): -1662.7407177321
Atomization energy at 298.15 K (kcal/mol): -1672.4269466561
Atomization enthalpy at 298.15 K (kcal/mol): -1681.316866659
Atomization free energy at 298.15 K (kcal/mol): -1552.9868835961