Molecule SMILES: C1OC2CCC=CC2=C1
Rotational constants A, B, C (GHz): 3.39147, 1.50308, 1.09296
Dipole moment mu (Debye): 1.4431
Isotropic polarizability alpha (Bohr^3): 87.18
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.1945
Electronic spatial extent r2 (Bohr^2): 1105.8286
Zero-point vibrational energy (Hartree): 0.162333
Internal energy at 0 K (Hartree): -385.918985
Internal energy at 298.15 K (Hartree): -385.911788
Enthalpy at 298.15 K (Hartree): -385.910844
Free energy at 298.15 K (Hartree): -385.9505
Heat capacity at 298.15 K (cal/mol K): 28.951
Atomization energy at 0 K (kcal/mol): -1931.1589475001
Atomization energy at 298.15 K (kcal/mol): -1943.5302874351
Atomization enthalpy at 298.15 K (kcal/mol): -1954.199195453
Atomization free energy at 298.15 K (kcal/mol): -1801.679995458