Molecule SMILES: CC1C2COCC12C#N
Rotational constants A, B, C (GHz): 2.59674, 1.43715, 1.20913
Dipole moment mu (Debye): 3.5092
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 1090.9486
Zero-point vibrational energy (Hartree): 0.148912
Internal energy at 0 K (Hartree): -401.959404
Internal energy at 298.15 K (Hartree): -401.951197
Enthalpy at 298.15 K (Hartree): -401.950253
Free energy at 298.15 K (Hartree): -401.992009
Heat capacity at 298.15 K (cal/mol K): 30.953
Atomization energy at 0 K (kcal/mol): -1807.9180624271
Atomization energy at 298.15 K (kcal/mol): -1818.766438019
Atomization enthalpy at 298.15 K (kcal/mol): -1828.842350032
Atomization free energy at 298.15 K (kcal/mol): -1685.500469162