Molecule SMILES: CC1C2COC12CC#N
Rotational constants A, B, C (GHz): 2.81683, 1.2183, 1.05896
Dipole moment mu (Debye): 5.0251
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1195.8452
Zero-point vibrational energy (Hartree): 0.146971
Internal energy at 0 K (Hartree): -401.922487
Internal energy at 298.15 K (Hartree): -401.913774
Enthalpy at 298.15 K (Hartree): -401.91283
Free energy at 298.15 K (Hartree): -401.956382
Heat capacity at 298.15 K (cal/mol K): 31.999
Atomization energy at 0 K (kcal/mol): -1784.7523126741
Atomization energy at 298.15 K (kcal/mol): -1795.283168712
Atomization enthalpy at 298.15 K (kcal/mol): -1805.359080725
Atomization free energy at 298.15 K (kcal/mol): -1663.144206019