Molecule SMILES: CC12CC(C#N)C1C2O
Rotational constants A, B, C (GHz): 3.255, 1.28955, 1.10193
Dipole moment mu (Debye): 4.267
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 1135.6983
Zero-point vibrational energy (Hartree): 0.147238
Internal energy at 0 K (Hartree): -401.936772
Internal energy at 298.15 K (Hartree): -401.928054
Enthalpy at 298.15 K (Hartree): -401.92711
Free energy at 298.15 K (Hartree): -401.969795
Heat capacity at 298.15 K (cal/mol K): 32.918
Atomization energy at 0 K (kcal/mol): -1793.7162787391
Atomization energy at 298.15 K (kcal/mol): -1804.243997232
Atomization enthalpy at 298.15 K (kcal/mol): -1814.319909245
Atomization free energy at 298.15 K (kcal/mol): -1671.560984236