Molecule SMILES: CN=C1OC(=O)OC=C1
Rotational constants A, B, C (GHz): 3.02323, 1.41678, 0.97046
Dipole moment mu (Debye): 2.9169
Isotropic polarizability alpha (Bohr^3): 70.52
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): -0.0493
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1139.083
Zero-point vibrational energy (Hartree): 0.100396
Internal energy at 0 K (Hartree): -473.875116
Internal energy at 298.15 K (Hartree): -473.867112
Enthalpy at 298.15 K (Hartree): -473.866168
Free energy at 298.15 K (Hartree): -473.908768
Heat capacity at 298.15 K (cal/mol K): 28.106
Atomization energy at 0 K (kcal/mol): -1482.360118137
Atomization energy at 298.15 K (kcal/mol): -1489.780412062
Atomization enthalpy at 298.15 K (kcal/mol): -1497.484340055
Atomization free energy at 298.15 K (kcal/mol): -1386.829402995