Molecule SMILES: O=C1NC2COCC12
Rotational constants A, B, C (GHz): 3.8796, 2.04365, 1.66896
Dipole moment mu (Debye): 3.813
Isotropic polarizability alpha (Bohr^3): 60.85
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 783.9955
Zero-point vibrational energy (Hartree): 0.121324
Internal energy at 0 K (Hartree): -399.823098
Internal energy at 298.15 K (Hartree): -399.816725
Enthalpy at 298.15 K (Hartree): -399.815781
Free energy at 298.15 K (Hartree): -399.853688
Heat capacity at 298.15 K (cal/mol K): 24.381
Atomization energy at 0 K (kcal/mol): -1489.899638772
Atomization energy at 298.15 K (kcal/mol): -1499.23195262
Atomization enthalpy at 298.15 K (kcal/mol): -1507.529504127
Atomization free energy at 298.15 K (kcal/mol): -1388.459671377