Molecule SMILES: CNc1ccoc1OC
Rotational constants A, B, C (GHz): 2.40085, 1.3924, 0.92906
Dipole moment mu (Debye): 0.7225
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.1774
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1274.4895
Zero-point vibrational energy (Hartree): 0.147195
Internal energy at 0 K (Hartree): -439.085352
Internal energy at 298.15 K (Hartree): -439.07601
Enthalpy at 298.15 K (Hartree): -439.075065
Free energy at 298.15 K (Hartree): -439.120548
Heat capacity at 298.15 K (cal/mol K): 32.986
Atomization energy at 0 K (kcal/mol): -1750.275713196
Atomization energy at 298.15 K (kcal/mol): -1760.411238564
Atomization enthalpy at 298.15 K (kcal/mol): -1770.486523068
Atomization free energy at 298.15 K (kcal/mol): -1629.227972078