Molecule SMILES: CC1C2CC1(O)C2C#N
Rotational constants A, B, C (GHz): 2.44912, 1.34418, 1.25308
Dipole moment mu (Debye): 4.7007
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.2761
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1113.9587
Zero-point vibrational energy (Hartree): 0.147427
Internal energy at 0 K (Hartree): -401.917299
Internal energy at 298.15 K (Hartree): -401.908828
Enthalpy at 298.15 K (Hartree): -401.907883
Free energy at 298.15 K (Hartree): -401.95007
Heat capacity at 298.15 K (cal/mol K): 32.529
Atomization energy at 0 K (kcal/mol): -1781.4967959821
Atomization energy at 298.15 K (kcal/mol): -1792.1795091981
Atomization enthalpy at 298.15 K (kcal/mol): -1802.254793702
Atomization free energy at 298.15 K (kcal/mol): -1659.183369211