Molecule SMILES: O=C1NC2C3OC2C13
Rotational constants A, B, C (GHz): 5.55976, 1.93276, 1.69791
Dipole moment mu (Debye): 2.5124
Isotropic polarizability alpha (Bohr^3): 57.08
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 729.9449
Zero-point vibrational energy (Hartree): 0.096944
Internal energy at 0 K (Hartree): -398.554661
Internal energy at 298.15 K (Hartree): -398.549128
Enthalpy at 298.15 K (Hartree): -398.548184
Free energy at 298.15 K (Hartree): -398.584121
Heat capacity at 298.15 K (cal/mol K): 22.331
Atomization energy at 0 K (kcal/mol): -1321.795625253
Atomization energy at 298.15 K (kcal/mol): -1329.877941173
Atomization enthalpy at 298.15 K (kcal/mol): -1336.98950067
Atomization free energy at 298.15 K (kcal/mol): -1233.01753446