Molecule SMILES: CC1=CC2OC2C11CN1
Rotational constants A, B, C (GHz): 2.45725, 1.83573, 1.23687
Dipole moment mu (Debye): 2.4076
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1034.3982
Zero-point vibrational energy (Hartree): 0.148007
Internal energy at 0 K (Hartree): -401.911375
Internal energy at 298.15 K (Hartree): -401.903567
Enthalpy at 298.15 K (Hartree): -401.902623
Free energy at 298.15 K (Hartree): -401.943495
Heat capacity at 298.15 K (cal/mol K): 30.585
Atomization energy at 0 K (kcal/mol): -1777.7794326661
Atomization energy at 298.15 K (kcal/mol): -1788.878184349
Atomization enthalpy at 298.15 K (kcal/mol): -1798.954096362
Atomization free energy at 298.15 K (kcal/mol): -1655.057497536