Molecule SMILES: CCCC1(CCC1)C
Rotational constants A, B, C (GHz): 3.84578, 1.10216, 1.04497
Dipole moment mu (Debye): 0.0599
Isotropic polarizability alpha (Bohr^3): 85.24
HOMO energy (Hartree): -0.2771
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3572
Electronic spatial extent r2 (Bohr^2): 1302.6103
Zero-point vibrational energy (Hartree): 0.222949
Internal energy at 0 K (Hartree): -314.27407
Internal energy at 298.15 K (Hartree): -314.264552
Enthalpy at 298.15 K (Hartree): -314.263608
Free energy at 298.15 K (Hartree): -314.308139
Heat capacity at 298.15 K (cal/mol K): 35.958
Atomization energy at 0 K (kcal/mol): -2193.474024734
Atomization energy at 298.15 K (kcal/mol): -2208.83168
Atomization enthalpy at 298.15 K (kcal/mol): -2222.466195552
Atomization free energy at 298.15 K (kcal/mol): -2034.867987439