Molecule SMILES: C1C2CN=COCCN12
Rotational constants A, B, C (GHz): 2.59085, 1.73712, 1.15813
Dipole moment mu (Debye): 1.7179
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 1062.9224
Zero-point vibrational energy (Hartree): 0.161466
Internal energy at 0 K (Hartree): -419.168351
Internal energy at 298.15 K (Hartree): -419.160711
Enthalpy at 298.15 K (Hartree): -419.159767
Free energy at 298.15 K (Hartree): -419.200246
Heat capacity at 298.15 K (cal/mol K): 30.097
Atomization energy at 0 K (kcal/mol): -1790.087394192
Atomization energy at 298.15 K (kcal/mol): -1802.179492622
Atomization enthalpy at 298.15 K (kcal/mol): -1812.84840064
Atomization free energy at 298.15 K (kcal/mol): -1660.230681732