Molecule SMILES: COCc1nnon1
Rotational constants A, B, C (GHz): 5.37146, 1.38301, 1.18806
Dipole moment mu (Debye): 2.2923
Isotropic polarizability alpha (Bohr^3): 55.73
HOMO energy (Hartree): -0.2811
LUMO energy (Hartree): -0.0772
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 963.3193
Zero-point vibrational energy (Hartree): 0.094438
Internal energy at 0 K (Hartree): -431.843426
Internal energy at 298.15 K (Hartree): -431.836092
Enthalpy at 298.15 K (Hartree): -431.835147
Free energy at 298.15 K (Hartree): -431.876309
Heat capacity at 298.15 K (cal/mol K): 24.684
Atomization energy at 0 K (kcal/mol): -1205.4472990361
Atomization energy at 298.15 K (kcal/mol): -1212.3982162291
Atomization enthalpy at 298.15 K (kcal/mol): -1219.509148217
Atomization free energy at 298.15 K (kcal/mol): -1118.2009577121