Molecule SMILES: Cc1cc(oc1O)N
Rotational constants A, B, C (GHz): 3.65653, 1.73903, 1.19483
Dipole moment mu (Debye): 1.8198
Isotropic polarizability alpha (Bohr^3): 64.93
HOMO energy (Hartree): -0.1853
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 971.3419
Zero-point vibrational energy (Hartree): 0.117992
Internal energy at 0 K (Hartree): -399.828048
Internal energy at 298.15 K (Hartree): -399.819631
Enthalpy at 298.15 K (Hartree): -399.818687
Free energy at 298.15 K (Hartree): -399.860879
Heat capacity at 298.15 K (cal/mol K): 30.028
Atomization energy at 0 K (kcal/mol): -1493.0058083221
Atomization energy at 298.15 K (kcal/mol): -1501.055493774
Atomization enthalpy at 298.15 K (kcal/mol): -1509.353045281
Atomization free energy at 298.15 K (kcal/mol): -1392.972088596