Molecule SMILES: c1(noc(=O)o1)O
Rotational constants A, B, C (GHz): 7.76477, 2.37424, 1.81826
Dipole moment mu (Debye): 3.9731
Isotropic polarizability alpha (Bohr^3): 37.46
HOMO energy (Hartree): -0.2814
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 594.9344
Zero-point vibrational energy (Hartree): 0.043532
Internal energy at 0 K (Hartree): -432.401755
Internal energy at 298.15 K (Hartree): -432.396621
Enthalpy at 298.15 K (Hartree): -432.395677
Free energy at 298.15 K (Hartree): -432.43074
Heat capacity at 298.15 K (cal/mol K): 18.291
Atomization energy at 0 K (kcal/mol): -857.027319349
Atomization energy at 298.15 K (kcal/mol): -860.915365113
Atomization enthalpy at 298.15 K (kcal/mol): -865.062572094
Atomization free energy at 298.15 K (kcal/mol): -803.308156386