Molecule SMILES: ON=C1CC2CCC2C1
Rotational constants A, B, C (GHz): 3.15319, 1.20207, 1.08265
Dipole moment mu (Debye): 0.9163
Isotropic polarizability alpha (Bohr^3): 81.29
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1195.9015
Zero-point vibrational energy (Hartree): 0.172284
Internal energy at 0 K (Hartree): -403.116107
Internal energy at 298.15 K (Hartree): -403.107945
Enthalpy at 298.15 K (Hartree): -403.107
Free energy at 298.15 K (Hartree): -403.149519
Heat capacity at 298.15 K (cal/mol K): 31.854
Atomization energy at 0 K (kcal/mol): -1905.90798534
Atomization energy at 298.15 K (kcal/mol): -1918.561704325
Atomization enthalpy at 298.15 K (kcal/mol): -1929.822980839
Atomization free energy at 298.15 K (kcal/mol): -1770.625830066