Molecule SMILES: CC12CC3C(CN13)C2=O
Rotational constants A, B, C (GHz): 2.35443, 2.08541, 1.65822
Dipole moment mu (Debye): 1.9098
Isotropic polarizability alpha (Bohr^3): 74.95
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 910.6879
Zero-point vibrational energy (Hartree): 0.148822
Internal energy at 0 K (Hartree): -401.91708
Internal energy at 298.15 K (Hartree): -401.909821
Enthalpy at 298.15 K (Hartree): -401.908877
Free energy at 298.15 K (Hartree): -401.948447
Heat capacity at 298.15 K (cal/mol K): 29.088
Atomization energy at 0 K (kcal/mol): -1781.3593715111
Atomization energy at 298.15 K (kcal/mol): -1792.8026256351
Atomization enthalpy at 298.15 K (kcal/mol): -1802.878537648
Atomization free energy at 298.15 K (kcal/mol): -1658.1649221041