Molecule SMILES: CC1=CC(=NC)OC1
Rotational constants A, B, C (GHz): 6.28967, 1.25134, 1.06437
Dipole moment mu (Debye): 3.2768
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1123.7612
Zero-point vibrational energy (Hartree): 0.141605
Internal energy at 0 K (Hartree): -363.892758
Internal energy at 298.15 K (Hartree): -363.884393
Enthalpy at 298.15 K (Hartree): -363.883449
Free energy at 298.15 K (Hartree): -363.926679
Heat capacity at 298.15 K (cal/mol K): 29.313
Atomization energy at 0 K (kcal/mol): -1669.945148561
Atomization energy at 298.15 K (kcal/mol): -1679.805197478
Atomization enthalpy at 298.15 K (kcal/mol): -1689.288740995
Atomization free energy at 298.15 K (kcal/mol): -1557.480475545