Molecule SMILES: COC1=NCC(=O)N1
Rotational constants A, B, C (GHz): 6.38755, 1.35045, 1.13051
Dipole moment mu (Debye): 3.1789
Isotropic polarizability alpha (Bohr^3): 59.66
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 996.2619
Zero-point vibrational energy (Hartree): 0.108058
Internal energy at 0 K (Hartree): -415.912368
Internal energy at 298.15 K (Hartree): -415.904974
Enthalpy at 298.15 K (Hartree): -415.90403
Free energy at 298.15 K (Hartree): -415.944312
Heat capacity at 298.15 K (cal/mol K): 26.284
Atomization energy at 0 K (kcal/mol): -1397.3131958581
Atomization energy at 298.15 K (kcal/mol): -1405.115642764
Atomization enthalpy at 298.15 K (kcal/mol): -1412.820198266
Atomization free energy at 298.15 K (kcal/mol): -1303.100249616