Molecule SMILES: CC1C2OCC2C1C#N
Rotational constants A, B, C (GHz): 2.34624, 1.66872, 1.31794
Dipole moment mu (Debye): 4.1312
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1030.8428
Zero-point vibrational energy (Hartree): 0.148301
Internal energy at 0 K (Hartree): -401.930515
Internal energy at 298.15 K (Hartree): -401.92235
Enthalpy at 298.15 K (Hartree): -401.921406
Free energy at 298.15 K (Hartree): -401.963569
Heat capacity at 298.15 K (cal/mol K): 30.479
Atomization energy at 0 K (kcal/mol): -1789.7899549261
Atomization energy at 298.15 K (kcal/mol): -1800.664685896
Atomization enthalpy at 298.15 K (kcal/mol): -1810.740597909
Atomization free energy at 298.15 K (kcal/mol): -1667.654113202