Molecule SMILES: O=C1CC2N=COC12
Rotational constants A, B, C (GHz): 4.13272, 2.12728, 1.65606
Dipole moment mu (Debye): 1.7655
Isotropic polarizability alpha (Bohr^3): 57.75
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 748.167
Zero-point vibrational energy (Hartree): 0.096481
Internal energy at 0 K (Hartree): -398.609931
Internal energy at 298.15 K (Hartree): -398.603829
Enthalpy at 298.15 K (Hartree): -398.602885
Free energy at 298.15 K (Hartree): -398.640652
Heat capacity at 298.15 K (cal/mol K): 22.746
Atomization energy at 0 K (kcal/mol): -1356.478047683
Atomization energy at 298.15 K (kcal/mol): -1364.203310982
Atomization enthalpy at 298.15 K (kcal/mol): -1371.314870479
Atomization free energy at 298.15 K (kcal/mol): -1268.491245739