Molecule SMILES: CC12CC(=O)C3CN1C23
Rotational constants A, B, C (GHz): 2.9801, 1.66865, 1.27858
Dipole moment mu (Debye): 1.561
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1008.1927
Zero-point vibrational energy (Hartree): 0.148429
Internal energy at 0 K (Hartree): -401.934438
Internal energy at 298.15 K (Hartree): -401.927039
Enthalpy at 298.15 K (Hartree): -401.926095
Free energy at 298.15 K (Hartree): -401.966018
Heat capacity at 298.15 K (cal/mol K): 29.646
Atomization energy at 0 K (kcal/mol): -1792.2516727331
Atomization energy at 298.15 K (kcal/mol): -1803.607075597
Atomization enthalpy at 298.15 K (kcal/mol): -1813.68298761
Atomization free energy at 298.15 K (kcal/mol): -1669.190882743