Molecule SMILES: N=C1OC(C=O)C2OC12
Rotational constants A, B, C (GHz): 3.62912, 1.29086, 1.05023
Dipole moment mu (Debye): 1.7992
Isotropic polarizability alpha (Bohr^3): 63.84
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.0479
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1079.6264
Zero-point vibrational energy (Hartree): 0.100129
Internal energy at 0 K (Hartree): -473.813977
Internal energy at 298.15 K (Hartree): -473.806462
Enthalpy at 298.15 K (Hartree): -473.805518
Free energy at 298.15 K (Hartree): -473.846889
Heat capacity at 298.15 K (cal/mol K): 27.152
Atomization energy at 0 K (kcal/mol): -1443.9948453861
Atomization energy at 298.15 K (kcal/mol): -1451.7219912121
Atomization enthalpy at 298.15 K (kcal/mol): -1459.425919205
Atomization free energy at 298.15 K (kcal/mol): -1347.999773584