Molecule SMILES: Cc1c(c(=O)ocn1)O
Rotational constants A, B, C (GHz): 2.46019, 1.87486, 1.07104
Dipole moment mu (Debye): 1.6601
Isotropic polarizability alpha (Bohr^3): 68.69
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0564
HOMO-LUMO gap (Hartree): 0.1792
Electronic spatial extent r2 (Bohr^2): 1039.3174
Zero-point vibrational energy (Hartree): 0.101063
Internal energy at 0 K (Hartree): -473.89379
Internal energy at 298.15 K (Hartree): -473.886032
Enthalpy at 298.15 K (Hartree): -473.885088
Free energy at 298.15 K (Hartree): -473.926334
Heat capacity at 298.15 K (cal/mol K): 28.483
Atomization energy at 0 K (kcal/mol): -1494.0782212031
Atomization energy at 298.15 K (kcal/mol): -1501.6528823421
Atomization enthalpy at 298.15 K (kcal/mol): -1509.3568103351
Atomization free energy at 298.15 K (kcal/mol): -1397.8522260891