Molecule SMILES: CC1C2C(C#N)C2C1O
Rotational constants A, B, C (GHz): 2.07664, 1.61351, 1.53238
Dipole moment mu (Debye): 4.2733
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2841
Electronic spatial extent r2 (Bohr^2): 1015.2169
Zero-point vibrational energy (Hartree): 0.147973
Internal energy at 0 K (Hartree): -401.933287
Internal energy at 298.15 K (Hartree): -401.924832
Enthalpy at 298.15 K (Hartree): -401.923888
Free energy at 298.15 K (Hartree): -401.966
Heat capacity at 298.15 K (cal/mol K): 32.285
Atomization energy at 0 K (kcal/mol): -1791.529409874
Atomization energy at 298.15 K (kcal/mol): -1802.222163234
Atomization enthalpy at 298.15 K (kcal/mol): -1812.298075247
Atomization free energy at 298.15 K (kcal/mol): -1669.1795875811