Molecule SMILES: CNc1c[nH]cc1OC
Rotational constants A, B, C (GHz): 2.48493, 1.33295, 0.88124
Dipole moment mu (Debye): 1.7846
Isotropic polarizability alpha (Bohr^3): 80.31
HOMO energy (Hartree): -0.1653
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 1326.8969
Zero-point vibrational energy (Hartree): 0.159327
Internal energy at 0 K (Hartree): -419.214251
Internal energy at 298.15 K (Hartree): -419.204492
Enthalpy at 298.15 K (Hartree): -419.203547
Free energy at 298.15 K (Hartree): -419.249103
Heat capacity at 298.15 K (cal/mol K): 35.106
Atomization energy at 0 K (kcal/mol): -1818.890057292
Atomization energy at 298.15 K (kcal/mol): -1829.6524641511
Atomization enthalpy at 298.15 K (kcal/mol): -1840.32074466
Atomization free energy at 298.15 K (kcal/mol): -1690.888888945