Molecule SMILES: CCCC1C2CC2C1C
Rotational constants A, B, C (GHz): 2.7688, 0.97, 0.83727
Dipole moment mu (Debye): 0.2922
Isotropic polarizability alpha (Bohr^3): 92.55
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0864
HOMO-LUMO gap (Hartree): 0.3347
Electronic spatial extent r2 (Bohr^2): 1546.7355
Zero-point vibrational energy (Hartree): 0.228941
Internal energy at 0 K (Hartree): -352.337003
Internal energy at 298.15 K (Hartree): -352.327079
Enthalpy at 298.15 K (Hartree): -352.326135
Free energy at 298.15 K (Hartree): -352.371983
Heat capacity at 298.15 K (cal/mol K): 37.872
Atomization energy at 0 K (kcal/mol): -2329.116997683
Atomization energy at 298.15 K (kcal/mol): -2345.1090645481
Atomization enthalpy at 298.15 K (kcal/mol): -2359.335948596
Atomization free energy at 298.15 K (kcal/mol): -2161.9555026821