Molecule SMILES: CCCC1CC1C
Rotational constants A, B, C (GHz): 5.59747, 1.23311, 1.11499
Dipole moment mu (Debye): 0.0937
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0923
HOMO-LUMO gap (Hartree): 0.3538
Electronic spatial extent r2 (Bohr^2): 1151.2167
Zero-point vibrational energy (Hartree): 0.194161
Internal energy at 0 K (Hartree): -274.983383
Internal energy at 298.15 K (Hartree): -274.974653
Enthalpy at 298.15 K (Hartree): -274.973709
Free energy at 298.15 K (Hartree): -275.016651
Heat capacity at 298.15 K (cal/mol K): 31.74
Atomization energy at 0 K (kcal/mol): -1915.255986913
Atomization energy at 298.15 K (kcal/mol): -1928.44183353
Atomization enthalpy at 298.15 K (kcal/mol): -1940.297988576
Atomization free energy at 298.15 K (kcal/mol): -1778.6453950861