Molecule SMILES: c1c[nH]nc1OCC=O
Rotational constants A, B, C (GHz): 7.16311, 0.75318, 0.68442
Dipole moment mu (Debye): 4.3913
Isotropic polarizability alpha (Bohr^3): 68.54
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 1529.5934
Zero-point vibrational energy (Hartree): 0.11231
Internal energy at 0 K (Hartree): -453.959364
Internal energy at 298.15 K (Hartree): -453.951021
Enthalpy at 298.15 K (Hartree): -453.950076
Free energy at 298.15 K (Hartree): -453.993898
Heat capacity at 298.15 K (cal/mol K): 28.99
Atomization energy at 0 K (kcal/mol): -1522.955557874
Atomization energy at 298.15 K (kcal/mol): -1531.051678992
Atomization enthalpy at 298.15 K (kcal/mol): -1539.3479754811
Atomization free energy at 298.15 K (kcal/mol): -1421.240741537