Molecule SMILES: CC1(C)CC1C1CCC1
Rotational constants A, B, C (GHz): 3.25091, 0.91275, 0.85828
Dipole moment mu (Debye): 0.1108
Isotropic polarizability alpha (Bohr^3): 94.17
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.335
Electronic spatial extent r2 (Bohr^2): 1534.9104
Zero-point vibrational energy (Hartree): 0.22841
Internal energy at 0 K (Hartree): -352.343499
Internal energy at 298.15 K (Hartree): -352.333517
Enthalpy at 298.15 K (Hartree): -352.332573
Free energy at 298.15 K (Hartree): -352.378467
Heat capacity at 298.15 K (cal/mol K): 38.323
Atomization energy at 0 K (kcal/mol): -2333.1932961471
Atomization energy at 298.15 K (kcal/mol): -2349.1489674901
Atomization enthalpy at 298.15 K (kcal/mol): -2363.375851538
Atomization free energy at 298.15 K (kcal/mol): -2166.0242710381