Molecule SMILES: CC1(CN1)C1=COC=C1
Rotational constants A, B, C (GHz): 3.63463, 1.22327, 0.9947
Dipole moment mu (Debye): 1.7397
Isotropic polarizability alpha (Bohr^3): 77.83
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 1193.455
Zero-point vibrational energy (Hartree): 0.148766
Internal energy at 0 K (Hartree): -401.950267
Internal energy at 298.15 K (Hartree): -401.942297
Enthalpy at 298.15 K (Hartree): -401.941352
Free energy at 298.15 K (Hartree): -401.983087
Heat capacity at 298.15 K (cal/mol K): 30.772
Atomization energy at 0 K (kcal/mol): -1802.184512694
Atomization energy at 298.15 K (kcal/mol): -1813.1816079191
Atomization enthalpy at 298.15 K (kcal/mol): -1823.256892423
Atomization free energy at 298.15 K (kcal/mol): -1679.901833864