Molecule SMILES: CN=C1CCC=CCO1
Rotational constants A, B, C (GHz): 3.16822, 1.24136, 0.95445
Dipole moment mu (Debye): 2.1621
Isotropic polarizability alpha (Bohr^3): 84
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 1268.5659
Zero-point vibrational energy (Hartree): 0.17145
Internal energy at 0 K (Hartree): -403.152914
Internal energy at 298.15 K (Hartree): -403.143925
Enthalpy at 298.15 K (Hartree): -403.142981
Free energy at 298.15 K (Hartree): -403.187392
Heat capacity at 298.15 K (cal/mol K): 33.099
Atomization energy at 0 K (kcal/mol): -1929.004709103
Atomization energy at 298.15 K (kcal/mol): -1941.1394781451
Atomization enthalpy at 298.15 K (kcal/mol): -1952.401382168
Atomization free energy at 298.15 K (kcal/mol): -1794.391478423