Molecule SMILES: CC12C3CN3C1CC2=O
Rotational constants A, B, C (GHz): 2.43896, 1.77179, 1.47609
Dipole moment mu (Debye): 1.2086
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2005
Electronic spatial extent r2 (Bohr^2): 975.6905
Zero-point vibrational energy (Hartree): 0.146969
Internal energy at 0 K (Hartree): -401.896055
Internal energy at 298.15 K (Hartree): -401.888209
Enthalpy at 298.15 K (Hartree): -401.887264
Free energy at 298.15 K (Hartree): -401.928116
Heat capacity at 298.15 K (cal/mol K): 30.766
Atomization energy at 0 K (kcal/mol): -1768.165994786
Atomization energy at 298.15 K (kcal/mol): -1779.2409011271
Atomization enthalpy at 298.15 K (kcal/mol): -1789.316185631
Atomization free energy at 298.15 K (kcal/mol): -1645.407036625