Molecule SMILES: C1CC1C12CC1CC=C2
Rotational constants A, B, C (GHz): 3.33348, 1.26984, 1.13023
Dipole moment mu (Debye): 0.2314
Isotropic polarizability alpha (Bohr^3): 87.78
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1181.4659
Zero-point vibrational energy (Hartree): 0.184085
Internal energy at 0 K (Hartree): -349.938972
Internal energy at 298.15 K (Hartree): -349.931074
Enthalpy at 298.15 K (Hartree): -349.93013
Free energy at 298.15 K (Hartree): -349.97143
Heat capacity at 298.15 K (cal/mol K): 32.037
Atomization energy at 0 K (kcal/mol): -2080.034202732
Atomization energy at 298.15 K (kcal/mol): -2093.7433918551
Atomization enthalpy at 298.15 K (kcal/mol): -2105.598291883
Atomization free energy at 298.15 K (kcal/mol): -1938.0320535771