Molecule SMILES: O=C1OCC2CN2C=C1
Rotational constants A, B, C (GHz): 3.07816, 1.57838, 1.2457
Dipole moment mu (Debye): 3.6172
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0487
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 995.091
Zero-point vibrational energy (Hartree): 0.125782
Internal energy at 0 K (Hartree): -437.882212
Internal energy at 298.15 K (Hartree): -437.874974
Enthalpy at 298.15 K (Hartree): -437.87403
Free energy at 298.15 K (Hartree): -437.914103
Heat capacity at 298.15 K (cal/mol K): 27.878
Atomization energy at 0 K (kcal/mol): -1623.1461548501
Atomization energy at 298.15 K (kcal/mol): -1632.824853666
Atomization enthalpy at 298.15 K (kcal/mol): -1641.714773669
Atomization free energy at 298.15 K (kcal/mol): -1513.395458259