Molecule SMILES: O=C1NC=C(O1)C1CO1
Rotational constants A, B, C (GHz): 4.215, 1.1114, 0.93324
Dipole moment mu (Debye): 4.901
Isotropic polarizability alpha (Bohr^3): 66.04
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1186.0555
Zero-point vibrational energy (Hartree): 0.101443
Internal energy at 0 K (Hartree): -473.848764
Internal energy at 298.15 K (Hartree): -473.841296
Enthalpy at 298.15 K (Hartree): -473.840352
Free energy at 298.15 K (Hartree): -473.881341
Heat capacity at 298.15 K (cal/mol K): 27.381
Atomization energy at 0 K (kcal/mol): -1465.8240009691
Atomization energy at 298.15 K (kcal/mol): -1473.580639718
Atomization enthalpy at 298.15 K (kcal/mol): -1481.284567711
Atomization free energy at 298.15 K (kcal/mol): -1369.6187136521