Molecule SMILES: CC1C2COC1C2C#N
Rotational constants A, B, C (GHz): 3.00597, 1.36565, 1.16264
Dipole moment mu (Debye): 3.3548
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 1097.8543
Zero-point vibrational energy (Hartree): 0.149205
Internal energy at 0 K (Hartree): -401.942983
Internal energy at 298.15 K (Hartree): -401.935267
Enthalpy at 298.15 K (Hartree): -401.934323
Free energy at 298.15 K (Hartree): -401.975073
Heat capacity at 298.15 K (cal/mol K): 29.999
Atomization energy at 0 K (kcal/mol): -1797.6137371381
Atomization energy at 298.15 K (kcal/mol): -1808.770219649
Atomization enthalpy at 298.15 K (kcal/mol): -1818.846131662
Atomization free energy at 298.15 K (kcal/mol): -1674.872976738