Molecule SMILES: CC1C2COC2C1C#N
Rotational constants A, B, C (GHz): 2.33076, 1.67841, 1.3047
Dipole moment mu (Debye): 5.2764
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2849
Electronic spatial extent r2 (Bohr^2): 1036.6586
Zero-point vibrational energy (Hartree): 0.148344
Internal energy at 0 K (Hartree): -401.927772
Internal energy at 298.15 K (Hartree): -401.919608
Enthalpy at 298.15 K (Hartree): -401.918664
Free energy at 298.15 K (Hartree): -401.961051
Heat capacity at 298.15 K (cal/mol K): 30.457
Atomization energy at 0 K (kcal/mol): -1788.0686977391
Atomization energy at 298.15 K (kcal/mol): -1798.944056218
Atomization enthalpy at 298.15 K (kcal/mol): -1809.019968231
Atomization free energy at 298.15 K (kcal/mol): -1666.07404554