Molecule SMILES: CC1(CC2(C1)CC2)C
Rotational constants A, B, C (GHz): 4.04266, 1.40623, 1.29741
Dipole moment mu (Debye): 0.1467
Isotropic polarizability alpha (Bohr^3): 82.61
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3449
Electronic spatial extent r2 (Bohr^2): 1077.7607
Zero-point vibrational energy (Hartree): 0.199363
Internal energy at 0 K (Hartree): -313.056338
Internal energy at 298.15 K (Hartree): -313.04773
Enthalpy at 298.15 K (Hartree): -313.046786
Free energy at 298.15 K (Hartree): -313.088973
Heat capacity at 298.15 K (cal/mol K): 33.983
Atomization energy at 0 K (kcal/mol): -2057.18785506
Atomization energy at 298.15 K (kcal/mol): -2071.3394380281
Atomization enthalpy at 298.15 K (kcal/mol): -2083.78796157
Atomization free energy at 298.15 K (kcal/mol): -1911.0529316311