Molecule SMILES: O=C1NC2C3OC1C23
Rotational constants A, B, C (GHz): 4.47061, 2.32859, 1.92403
Dipole moment mu (Debye): 4.3604
Isotropic polarizability alpha (Bohr^3): 56.6
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 682.1206
Zero-point vibrational energy (Hartree): 0.097679
Internal energy at 0 K (Hartree): -398.576024
Internal energy at 298.15 K (Hartree): -398.570558
Enthalpy at 298.15 K (Hartree): -398.569613
Free energy at 298.15 K (Hartree): -398.605398
Heat capacity at 298.15 K (cal/mol K): 22.132
Atomization energy at 0 K (kcal/mol): -1335.20110002
Atomization energy at 298.15 K (kcal/mol): -1343.325459043
Atomization enthalpy at 298.15 K (kcal/mol): -1350.436391031
Atomization free energy at 298.15 K (kcal/mol): -1246.369043453