Molecule SMILES: CC12CC(=O)C1C1CN21
Rotational constants A, B, C (GHz): 2.49916, 1.7903, 1.3409
Dipole moment mu (Debye): 1.4895
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 999.5725
Zero-point vibrational energy (Hartree): 0.146779
Internal energy at 0 K (Hartree): -401.897672
Internal energy at 298.15 K (Hartree): -401.889959
Enthalpy at 298.15 K (Hartree): -401.889015
Free energy at 298.15 K (Hartree): -401.929538
Heat capacity at 298.15 K (cal/mol K): 30.809
Atomization energy at 0 K (kcal/mol): -1769.1806768391
Atomization energy at 298.15 K (kcal/mol): -1780.339041877
Atomization enthalpy at 298.15 K (kcal/mol): -1790.41495389
Atomization free energy at 298.15 K (kcal/mol): -1646.299354423