Molecule SMILES: CC1C2C1C1CC2C1
Rotational constants A, B, C (GHz): 4.89483, 1.61266, 1.59844
Dipole moment mu (Debye): 0.0609
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.1019
HOMO-LUMO gap (Hartree): 0.3468
Electronic spatial extent r2 (Bohr^2): 916.3482
Zero-point vibrational energy (Hartree): 0.179991
Internal energy at 0 K (Hartree): -311.834397
Internal energy at 298.15 K (Hartree): -311.827812
Enthalpy at 298.15 K (Hartree): -311.826868
Free energy at 298.15 K (Hartree): -311.86462
Heat capacity at 298.15 K (cal/mol K): 27.799
Atomization energy at 0 K (kcal/mol): -1918.2605000051
Atomization energy at 298.15 K (kcal/mol): -1931.9044281921
Atomization enthalpy at 298.15 K (kcal/mol): -1943.166959724
Atomization free energy at 298.15 K (kcal/mol): -1783.98298664