Molecule SMILES: CC1CN=C2OCC=C12
Rotational constants A, B, C (GHz): 3.0693, 1.552, 1.10637
Dipole moment mu (Debye): 3.8656
Isotropic polarizability alpha (Bohr^3): 80.82
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1102.0917
Zero-point vibrational energy (Hartree): 0.15005
Internal energy at 0 K (Hartree): -401.977363
Internal energy at 298.15 K (Hartree): -401.969806
Enthalpy at 298.15 K (Hartree): -401.968861
Free energy at 298.15 K (Hartree): -402.009607
Heat capacity at 298.15 K (cal/mol K): 29.058
Atomization energy at 0 K (kcal/mol): -1819.187496558
Atomization energy at 298.15 K (kcal/mol): -1830.4437530001
Atomization enthalpy at 298.15 K (kcal/mol): -1840.519037504
Atomization free energy at 298.15 K (kcal/mol): -1696.543372544