Molecule SMILES: CC12CC1C1(CN21)C=O
Rotational constants A, B, C (GHz): 3.51989, 1.21437, 1.17547
Dipole moment mu (Debye): 3.7793
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.1919
Electronic spatial extent r2 (Bohr^2): 1128.0744
Zero-point vibrational energy (Hartree): 0.145809
Internal energy at 0 K (Hartree): -401.874839
Internal energy at 298.15 K (Hartree): -401.866548
Enthalpy at 298.15 K (Hartree): -401.865604
Free energy at 298.15 K (Hartree): -401.907531
Heat capacity at 298.15 K (cal/mol K): 31.833
Atomization energy at 0 K (kcal/mol): -1754.8527638421
Atomization energy at 298.15 K (kcal/mol): -1765.6484286781
Atomization enthalpy at 298.15 K (kcal/mol): -1775.724340691
Atomization free energy at 298.15 K (kcal/mol): -1632.4897638601