Molecule SMILES: CCC12CC(C#N)C1O2
Rotational constants A, B, C (GHz): 4.58314, 0.92953, 0.90902
Dipole moment mu (Debye): 5.4401
Isotropic polarizability alpha (Bohr^3): 77.01
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 1340.0713
Zero-point vibrational energy (Hartree): 0.146794
Internal energy at 0 K (Hartree): -401.933059
Internal energy at 298.15 K (Hartree): -401.924319
Enthalpy at 298.15 K (Hartree): -401.923374
Free energy at 298.15 K (Hartree): -401.966889
Heat capacity at 298.15 K (cal/mol K): 32.103
Atomization energy at 0 K (kcal/mol): -1791.3863378221
Atomization energy at 298.15 K (kcal/mol): -1801.9002511171
Atomization enthalpy at 298.15 K (kcal/mol): -1811.975535621
Atomization free energy at 298.15 K (kcal/mol): -1669.7374430821