Molecule SMILES: C1CC11C=CC2CCC12
Rotational constants A, B, C (GHz): 3.14903, 1.4946, 1.21114
Dipole moment mu (Debye): 0.1523
Isotropic polarizability alpha (Bohr^3): 88.63
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1102.4465
Zero-point vibrational energy (Hartree): 0.18473
Internal energy at 0 K (Hartree): -349.944676
Internal energy at 298.15 K (Hartree): -349.93709
Enthalpy at 298.15 K (Hartree): -349.936146
Free energy at 298.15 K (Hartree): -349.976584
Heat capacity at 298.15 K (cal/mol K): 31.173
Atomization energy at 0 K (kcal/mol): -2083.6135140681
Atomization energy at 298.15 K (kcal/mol): -2097.5184859991
Atomization enthalpy at 298.15 K (kcal/mol): -2109.373386027
Atomization free energy at 298.15 K (kcal/mol): -1941.2662349631