Molecule SMILES: O=C1NC2C3COC2C13
Rotational constants A, B, C (GHz): 4.30309, 1.40698, 1.34465
Dipole moment mu (Debye): 3.436
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 954.087
Zero-point vibrational energy (Hartree): 0.127408
Internal energy at 0 K (Hartree): -437.890672
Internal energy at 298.15 K (Hartree): -437.884394
Enthalpy at 298.15 K (Hartree): -437.88345
Free energy at 298.15 K (Hartree): -437.921121
Heat capacity at 298.15 K (cal/mol K): 25.938
Atomization energy at 0 K (kcal/mol): -1628.45488099
Atomization energy at 298.15 K (kcal/mol): -1638.7359884461
Atomization enthalpy at 298.15 K (kcal/mol): -1647.625908449
Atomization free energy at 298.15 K (kcal/mol): -1517.799316421