Molecule SMILES: CC1CN2C1=CC=C2O
Rotational constants A, B, C (GHz): 3.41233, 1.31953, 1.02164
Dipole moment mu (Debye): 0.8251
Isotropic polarizability alpha (Bohr^3): 80.36
HOMO energy (Hartree): -0.1746
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1175.2864
Zero-point vibrational energy (Hartree): 0.148441
Internal energy at 0 K (Hartree): -401.949334
Internal energy at 298.15 K (Hartree): -401.940911
Enthalpy at 298.15 K (Hartree): -401.939967
Free energy at 298.15 K (Hartree): -401.98285
Heat capacity at 298.15 K (cal/mol K): 31.591
Atomization energy at 0 K (kcal/mol): -1801.5990467971
Atomization energy at 298.15 K (kcal/mol): -1812.3118804451
Atomization enthalpy at 298.15 K (kcal/mol): -1822.387792458
Atomization free energy at 298.15 K (kcal/mol): -1679.753114231