Molecule SMILES: CN=C1OCCC2CN12
Rotational constants A, B, C (GHz): 2.83848, 1.52651, 1.10655
Dipole moment mu (Debye): 3.8498
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.0426
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1132.3362
Zero-point vibrational energy (Hartree): 0.160521
Internal energy at 0 K (Hartree): -419.191175
Internal energy at 298.15 K (Hartree): -419.182839
Enthalpy at 298.15 K (Hartree): -419.181895
Free energy at 298.15 K (Hartree): -419.224544
Heat capacity at 298.15 K (cal/mol K): 31.096
Atomization energy at 0 K (kcal/mol): -1804.409659608
Atomization energy at 298.15 K (kcal/mol): -1816.065011774
Atomization enthalpy at 298.15 K (kcal/mol): -1826.733919792
Atomization free energy at 298.15 K (kcal/mol): -1675.477895414