Molecule SMILES: C1CC1C12CC(C1)CC2
Rotational constants A, B, C (GHz): 3.56533, 1.22654, 1.13792
Dipole moment mu (Debye): 0.0752
Isotropic polarizability alpha (Bohr^3): 88.69
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0878
HOMO-LUMO gap (Hartree): 0.3474
Electronic spatial extent r2 (Bohr^2): 1200.8764
Zero-point vibrational energy (Hartree): 0.208807
Internal energy at 0 K (Hartree): -351.138194
Internal energy at 298.15 K (Hartree): -351.130377
Enthalpy at 298.15 K (Hartree): -351.129432
Free energy at 298.15 K (Hartree): -351.170469
Heat capacity at 298.15 K (cal/mol K): 32.461
Atomization energy at 0 K (kcal/mol): -2204.705180816
Atomization energy at 298.15 K (kcal/mol): -2220.2423036561
Atomization enthalpy at 298.15 K (kcal/mol): -2233.282568185
Atomization free energy at 298.15 K (kcal/mol): -2049.2172357421