Molecule SMILES: COC1CN(C=O)C=C1
Rotational constants A, B, C (GHz): 4.79784, 0.88594, 0.81844
Dipole moment mu (Debye): 3.8034
Isotropic polarizability alpha (Bohr^3): 79.41
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1415.4595
Zero-point vibrational energy (Hartree): 0.147616
Internal energy at 0 K (Hartree): -439.105877
Internal energy at 298.15 K (Hartree): -439.097051
Enthalpy at 298.15 K (Hartree): -439.096107
Free energy at 298.15 K (Hartree): -439.140237
Heat capacity at 298.15 K (cal/mol K): 31.491
Atomization energy at 0 K (kcal/mol): -1763.1553354211
Atomization energy at 298.15 K (kcal/mol): -1773.614655433
Atomization enthalpy at 298.15 K (kcal/mol): -1783.690567446
Atomization free energy at 298.15 K (kcal/mol): -1641.582996779