Molecule SMILES: CN=C1OCC=C1C
Rotational constants A, B, C (GHz): 3.08277, 1.96238, 1.22643
Dipole moment mu (Debye): 2.5989
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 991.8052
Zero-point vibrational energy (Hartree): 0.141599
Internal energy at 0 K (Hartree): -363.893247
Internal energy at 298.15 K (Hartree): -363.884835
Enthalpy at 298.15 K (Hartree): -363.883891
Free energy at 298.15 K (Hartree): -363.927494
Heat capacity at 298.15 K (cal/mol K): 29.309
Atomization energy at 0 K (kcal/mol): -1670.252000462
Atomization energy at 298.15 K (kcal/mol): -1680.082556456
Atomization enthalpy at 298.15 K (kcal/mol): -1689.566099973
Atomization free energy at 298.15 K (kcal/mol): -1557.99189538