Molecule SMILES: CC(C)CCC1CC1
Rotational constants A, B, C (GHz): 4.89351, 0.82084, 0.74516
Dipole moment mu (Debye): 0.0479
Isotropic polarizability alpha (Bohr^3): 86.1
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): 0.0868
HOMO-LUMO gap (Hartree): 0.3557
Electronic spatial extent r2 (Bohr^2): 1623.7947
Zero-point vibrational energy (Hartree): 0.222456
Internal energy at 0 K (Hartree): -314.270592
Internal energy at 298.15 K (Hartree): -314.260672
Enthalpy at 298.15 K (Hartree): -314.259728
Free energy at 298.15 K (Hartree): -314.305894
Heat capacity at 298.15 K (cal/mol K): 36.585
Atomization energy at 0 K (kcal/mol): -2191.2915484321
Atomization energy at 298.15 K (kcal/mol): -2206.3969450801
Atomization enthalpy at 298.15 K (kcal/mol): -2220.031460632
Atomization free energy at 298.15 K (kcal/mol): -2033.4592297341