Molecule SMILES: CC1(CC#N)C2CC1O2
Rotational constants A, B, C (GHz): 3.29427, 1.2279, 1.08741
Dipole moment mu (Debye): 4.2062
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 1146.5912
Zero-point vibrational energy (Hartree): 0.146955
Internal energy at 0 K (Hartree): -401.892963
Internal energy at 298.15 K (Hartree): -401.884713
Enthalpy at 298.15 K (Hartree): -401.883768
Free energy at 298.15 K (Hartree): -401.926001
Heat capacity at 298.15 K (cal/mol K): 31.53
Atomization energy at 0 K (kcal/mol): -1766.225736958
Atomization energy at 298.15 K (kcal/mol): -1777.047129663
Atomization enthalpy at 298.15 K (kcal/mol): -1787.122414167
Atomization free energy at 298.15 K (kcal/mol): -1644.07985509