Molecule SMILES: CC12CN(C1)CC2=O
Rotational constants A, B, C (GHz): 2.89544, 2.57265, 1.72696
Dipole moment mu (Debye): 1.9328
Isotropic polarizability alpha (Bohr^3): 67.57
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 800.7733
Zero-point vibrational energy (Hartree): 0.143336
Internal energy at 0 K (Hartree): -363.849141
Internal energy at 298.15 K (Hartree): -363.842209
Enthalpy at 298.15 K (Hartree): -363.841265
Free energy at 298.15 K (Hartree): -363.880005
Heat capacity at 298.15 K (cal/mol K): 27.127
Atomization energy at 0 K (kcal/mol): -1642.575088508
Atomization energy at 298.15 K (kcal/mol): -1653.3343578221
Atomization enthalpy at 298.15 K (kcal/mol): -1662.817901339
Atomization free energy at 298.15 K (kcal/mol): -1528.192120479