Molecule SMILES: CCC12CC(C1)CC=C2
Rotational constants A, B, C (GHz): 3.0852, 1.33618, 1.16733
Dipole moment mu (Debye): 0.1724
Isotropic polarizability alpha (Bohr^3): 90.19
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1189.6975
Zero-point vibrational energy (Hartree): 0.207767
Internal energy at 0 K (Hartree): -351.162672
Internal energy at 298.15 K (Hartree): -351.154405
Enthalpy at 298.15 K (Hartree): -351.153461
Free energy at 298.15 K (Hartree): -351.195005
Heat capacity at 298.15 K (cal/mol K): 33.927
Atomization energy at 0 K (kcal/mol): -2220.065346118
Atomization energy at 298.15 K (kcal/mol): -2235.3200899081
Atomization enthalpy at 298.15 K (kcal/mol): -2248.360981946
Atomization free energy at 298.15 K (kcal/mol): -2064.613796566