Molecule SMILES: CC1=CC(O)C2NC12C
Rotational constants A, B, C (GHz): 2.53856, 1.54152, 1.11828
Dipole moment mu (Debye): 3.0076
Isotropic polarizability alpha (Bohr^3): 80.44
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 1149.4377
Zero-point vibrational energy (Hartree): 0.170912
Internal energy at 0 K (Hartree): -403.139367
Internal energy at 298.15 K (Hartree): -403.130523
Enthalpy at 298.15 K (Hartree): -403.129579
Free energy at 298.15 K (Hartree): -403.172293
Heat capacity at 298.15 K (cal/mol K): 34.452
Atomization energy at 0 K (kcal/mol): -1920.5038446801
Atomization energy at 298.15 K (kcal/mol): -1932.729602527
Atomization enthalpy at 298.15 K (kcal/mol): -1943.99150655
Atomization free energy at 298.15 K (kcal/mol): -1784.9167200321