Molecule SMILES: OC1C=CCC1C1CC1
Rotational constants A, B, C (GHz): 2.59871, 1.41095, 1.02712
Dipole moment mu (Debye): 1.6472
Isotropic polarizability alpha (Bohr^3): 82.94
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 1211.0108
Zero-point vibrational energy (Hartree): 0.183519
Internal energy at 0 K (Hartree): -387.083089
Internal energy at 298.15 K (Hartree): -387.074481
Enthalpy at 298.15 K (Hartree): -387.073537
Free energy at 298.15 K (Hartree): -387.116366
Heat capacity at 298.15 K (cal/mol K): 33.595
Atomization energy at 0 K (kcal/mol): -2033.793064522
Atomization energy at 298.15 K (kcal/mol): -2047.056094746
Atomization enthalpy at 298.15 K (kcal/mol): -2058.910994774
Atomization free energy at 298.15 K (kcal/mol): -1892.048821566