Molecule SMILES: C1C(CO1)(C(=O)N)O
Rotational constants A, B, C (GHz): 3.44454, 1.81263, 1.43595
Dipole moment mu (Debye): 3.8361
Isotropic polarizability alpha (Bohr^3): 57.11
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 870.6945
Zero-point vibrational energy (Hartree): 0.117704
Internal energy at 0 K (Hartree): -436.94122
Internal energy at 298.15 K (Hartree): -436.932954
Enthalpy at 298.15 K (Hartree): -436.93201
Free energy at 298.15 K (Hartree): -436.974716
Heat capacity at 298.15 K (cal/mol K): 29.555
Atomization energy at 0 K (kcal/mol): -1427.346404107
Atomization energy at 298.15 K (kcal/mol): -1435.490215909
Atomization enthalpy at 298.15 K (kcal/mol): -1443.787767416
Atomization free energy at 298.15 K (kcal/mol): -1327.473954194