Molecule SMILES: CC1=CC2NC1C2(C)O
Rotational constants A, B, C (GHz): 2.80977, 1.50966, 1.31106
Dipole moment mu (Debye): 0.6925
Isotropic polarizability alpha (Bohr^3): 80.44
HOMO energy (Hartree): -0.204
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1079.4263
Zero-point vibrational energy (Hartree): 0.170368
Internal energy at 0 K (Hartree): -403.10688
Internal energy at 298.15 K (Hartree): -403.098138
Enthalpy at 298.15 K (Hartree): -403.097194
Free energy at 298.15 K (Hartree): -403.13954
Heat capacity at 298.15 K (cal/mol K): 34.432
Atomization energy at 0 K (kcal/mol): -1900.117959797
Atomization energy at 298.15 K (kcal/mol): -1912.4077235621
Atomization enthalpy at 298.15 K (kcal/mol): -1923.669627585
Atomization free energy at 298.15 K (kcal/mol): -1764.363917755