Molecule SMILES: CC12CN1CCC2=O
Rotational constants A, B, C (GHz): 2.71112, 2.58286, 1.59953
Dipole moment mu (Debye): 2.0831
Isotropic polarizability alpha (Bohr^3): 68.12
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 837.5176
Zero-point vibrational energy (Hartree): 0.142571
Internal energy at 0 K (Hartree): -363.872141
Internal energy at 298.15 K (Hartree): -363.86475
Enthalpy at 298.15 K (Hartree): -363.863806
Free energy at 298.15 K (Hartree): -363.903603
Heat capacity at 298.15 K (cal/mol K): 28.142
Atomization energy at 0 K (kcal/mol): -1657.007795508
Atomization energy at 298.15 K (kcal/mol): -1667.4790381911
Atomization enthalpy at 298.15 K (kcal/mol): -1676.962581708
Atomization free energy at 298.15 K (kcal/mol): -1543.000077861