Molecule SMILES: CC12C3CN1C(C3)C2=O
Rotational constants A, B, C (GHz): 2.5596, 2.0387, 1.47847
Dipole moment mu (Debye): 3.3061
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 934.3189
Zero-point vibrational energy (Hartree): 0.149004
Internal energy at 0 K (Hartree): -401.913594
Internal energy at 298.15 K (Hartree): -401.906345
Enthalpy at 298.15 K (Hartree): -401.905401
Free energy at 298.15 K (Hartree): -401.94498
Heat capacity at 298.15 K (cal/mol K): 29.048
Atomization energy at 0 K (kcal/mol): -1779.171875137
Atomization energy at 298.15 K (kcal/mol): -1790.621404351
Atomization enthalpy at 298.15 K (kcal/mol): -1800.697316364
Atomization free energy at 298.15 K (kcal/mol): -1655.989348401