Molecule SMILES: C(c1noc(=O)o1)O
Rotational constants A, B, C (GHz): 7.13726, 1.31994, 1.12173
Dipole moment mu (Debye): 5.2601
Isotropic polarizability alpha (Bohr^3): 48.93
HOMO energy (Hartree): -0.2863
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 953.2026
Zero-point vibrational energy (Hartree): 0.07094
Internal energy at 0 K (Hartree): -471.676354
Internal energy at 298.15 K (Hartree): -471.6693
Enthalpy at 298.15 K (Hartree): -471.668356
Free energy at 298.15 K (Hartree): -471.708539
Heat capacity at 298.15 K (cal/mol K): 23.872
Atomization energy at 0 K (kcal/mol): -1125.1499923781
Atomization energy at 298.15 K (kcal/mol): -1130.499506603
Atomization enthalpy at 298.15 K (kcal/mol): -1136.42507409
Atomization free energy at 298.15 K (kcal/mol): -1050.940778038