Molecule SMILES: C1NC1C1=CC2CC1O2
Rotational constants A, B, C (GHz): 4.06784, 1.16108, 1.12058
Dipole moment mu (Debye): 3.1185
Isotropic polarizability alpha (Bohr^3): 78.19
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1146.6594
Zero-point vibrational energy (Hartree): 0.149384
Internal energy at 0 K (Hartree): -401.867078
Internal energy at 298.15 K (Hartree): -401.859834
Enthalpy at 298.15 K (Hartree): -401.85889
Free energy at 298.15 K (Hartree): -401.899262
Heat capacity at 298.15 K (cal/mol K): 28.63
Atomization energy at 0 K (kcal/mol): -1749.982666493
Atomization energy at 298.15 K (kcal/mol): -1761.435333252
Atomization enthalpy at 298.15 K (kcal/mol): -1771.511245265
Atomization free energy at 298.15 K (kcal/mol): -1627.3008919391