Molecule SMILES: CC12CC1C(C#N)C2O
Rotational constants A, B, C (GHz): 3.16169, 1.29556, 1.11002
Dipole moment mu (Debye): 4.21
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 1134.9286
Zero-point vibrational energy (Hartree): 0.146972
Internal energy at 0 K (Hartree): -401.938369
Internal energy at 298.15 K (Hartree): -401.929536
Enthalpy at 298.15 K (Hartree): -401.928592
Free energy at 298.15 K (Hartree): -401.971706
Heat capacity at 298.15 K (cal/mol K): 33.049
Atomization energy at 0 K (kcal/mol): -1794.7184106121
Atomization energy at 298.15 K (kcal/mol): -1805.1739655701
Atomization enthalpy at 298.15 K (kcal/mol): -1815.249877583
Atomization free energy at 298.15 K (kcal/mol): -1672.7601539351