Molecule SMILES: Cn1c(=O)[nH]nc1OC
Rotational constants A, B, C (GHz): 3.36981, 1.32628, 0.9633
Dipole moment mu (Debye): 3.4812
Isotropic polarizability alpha (Bohr^3): 67.25
HOMO energy (Hartree): -0.2101
LUMO energy (Hartree): 0.0472
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1173.4091
Zero-point vibrational energy (Hartree): 0.124612
Internal energy at 0 K (Hartree): -471.243826
Internal energy at 298.15 K (Hartree): -471.234652
Enthalpy at 298.15 K (Hartree): -471.233708
Free energy at 298.15 K (Hartree): -471.278222
Heat capacity at 298.15 K (cal/mol K): 31.4
Atomization energy at 0 K (kcal/mol): -1552.511231774
Atomization energy at 298.15 K (kcal/mol): -1560.973818148
Atomization enthalpy at 298.15 K (kcal/mol): -1569.863738151
Atomization free energy at 298.15 K (kcal/mol): -1443.71623139