Molecule SMILES: C1CN=COC(=O)OC1
Rotational constants A, B, C (GHz): 2.46093, 1.754, 1.29859
Dipole moment mu (Debye): 3.6105
Isotropic polarizability alpha (Bohr^3): 65.97
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 986.5423
Zero-point vibrational energy (Hartree): 0.1257
Internal energy at 0 K (Hartree): -475.054227
Internal energy at 298.15 K (Hartree): -475.046693
Enthalpy at 298.15 K (Hartree): -475.045749
Free energy at 298.15 K (Hartree): -475.086559
Heat capacity at 298.15 K (cal/mol K): 28.255
Atomization energy at 0 K (kcal/mol): -1594.4112627221
Atomization energy at 298.15 K (kcal/mol): -1603.903591365
Atomization enthalpy at 298.15 K (kcal/mol): -1612.793511368
Atomization free energy at 298.15 K (kcal/mol): -1484.6812739281