Molecule SMILES: CC1(CC1)C(O)C#N
Rotational constants A, B, C (GHz): 2.92783, 1.83991, 1.3414
Dipole moment mu (Debye): 3.5384
Isotropic polarizability alpha (Bohr^3): 67.86
HOMO energy (Hartree): -0.2939
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 946.6177
Zero-point vibrational energy (Hartree): 0.140957
Internal energy at 0 K (Hartree): -363.860817
Internal energy at 298.15 K (Hartree): -363.852274
Enthalpy at 298.15 K (Hartree): -363.851329
Free energy at 298.15 K (Hartree): -363.893586
Heat capacity at 298.15 K (cal/mol K): 31.553
Atomization energy at 0 K (kcal/mol): -1649.9018835921
Atomization energy at 298.15 K (kcal/mol): -1659.6502359071
Atomization enthalpy at 298.15 K (kcal/mol): -1669.133151915
Atomization free energy at 298.15 K (kcal/mol): -1536.7143202081