Molecule SMILES: CC1C2C(O)C2C1C#N
Rotational constants A, B, C (GHz): 2.17082, 1.6503, 1.44015
Dipole moment mu (Debye): 4.0516
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2942
Electronic spatial extent r2 (Bohr^2): 1020.1816
Zero-point vibrational energy (Hartree): 0.147657
Internal energy at 0 K (Hartree): -401.931349
Internal energy at 298.15 K (Hartree): -401.922791
Enthalpy at 298.15 K (Hartree): -401.921847
Free energy at 298.15 K (Hartree): -401.964196
Heat capacity at 298.15 K (cal/mol K): 32.466
Atomization energy at 0 K (kcal/mol): -1790.3132974321
Atomization energy at 298.15 K (kcal/mol): -1800.9414173651
Atomization enthalpy at 298.15 K (kcal/mol): -1811.017329378
Atomization free energy at 298.15 K (kcal/mol): -1668.047561345