Molecule SMILES: CN=COC(=O)N
Rotational constants A, B, C (GHz): 9.24692, 1.27872, 1.13133
Dipole moment mu (Debye): 1.7184
Isotropic polarizability alpha (Bohr^3): 55.46
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 996.0035
Zero-point vibrational energy (Hartree): 0.100338
Internal energy at 0 K (Hartree): -377.816587
Internal energy at 298.15 K (Hartree): -377.80863
Enthalpy at 298.15 K (Hartree): -377.807686
Free energy at 298.15 K (Hartree): -377.849065
Heat capacity at 298.15 K (cal/mol K): 26.581
Atomization energy at 0 K (kcal/mol): -1241.0578072771
Atomization energy at 298.15 K (kcal/mol): -1247.617786363
Atomization enthalpy at 298.15 K (kcal/mol): -1254.729973369
Atomization free energy at 298.15 K (kcal/mol): -1156.307069246