Molecule SMILES: CC1C2COC12C#N
Rotational constants A, B, C (GHz): 3.48057, 1.79453, 1.47078
Dipole moment mu (Debye): 4.6893
Isotropic polarizability alpha (Bohr^3): 67.06
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 881.3022
Zero-point vibrational energy (Hartree): 0.118761
Internal energy at 0 K (Hartree): -362.631269
Internal energy at 298.15 K (Hartree): -362.623964
Enthalpy at 298.15 K (Hartree): -362.62302
Free energy at 298.15 K (Hartree): -362.662741
Heat capacity at 298.15 K (cal/mol K): 27.029
Atomization energy at 0 K (kcal/mol): -1506.201067574
Atomization energy at 298.15 K (kcal/mol): -1514.9491705431
Atomization enthalpy at 298.15 K (kcal/mol): -1523.24672205
Atomization free energy at 298.15 K (kcal/mol): -1405.570586789