Molecule SMILES: C1NC1C12CC=CC1O2
Rotational constants A, B, C (GHz): 3.66532, 1.28167, 1.1361
Dipole moment mu (Debye): 1.4729
Isotropic polarizability alpha (Bohr^3): 76.05
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1113.2893
Zero-point vibrational energy (Hartree): 0.148775
Internal energy at 0 K (Hartree): -401.905762
Internal energy at 298.15 K (Hartree): -401.898251
Enthalpy at 298.15 K (Hartree): -401.897307
Free energy at 298.15 K (Hartree): -401.937962
Heat capacity at 298.15 K (cal/mol K): 29.557
Atomization energy at 0 K (kcal/mol): -1774.257224649
Atomization energy at 298.15 K (kcal/mol): -1785.5423465051
Atomization enthalpy at 298.15 K (kcal/mol): -1795.618258518
Atomization free energy at 298.15 K (kcal/mol): -1651.5854902391