Molecule SMILES: Cc1c(nco1)O
Rotational constants A, B, C (GHz): 3.67496, 3.54982, 1.82623
Dipole moment mu (Debye): 0.4735
Isotropic polarizability alpha (Bohr^3): 52.43
HOMO energy (Hartree): -0.2113
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 648.8899
Zero-point vibrational energy (Hartree): 0.09071
Internal energy at 0 K (Hartree): -360.551444
Internal energy at 298.15 K (Hartree): -360.545112
Enthalpy at 298.15 K (Hartree): -360.544168
Free energy at 298.15 K (Hartree): -360.581576
Heat capacity at 298.15 K (cal/mol K): 22.645
Atomization energy at 0 K (kcal/mol): -1223.6249797481
Atomization energy at 298.15 K (kcal/mol): -1230.316735724
Atomization enthalpy at 298.15 K (kcal/mol): -1236.835926725
Atomization free energy at 298.15 K (kcal/mol): -1144.395693408