Molecule SMILES: CC1CC=C2C=CCC12
Rotational constants A, B, C (GHz): 2.80625, 1.60061, 1.19169
Dipole moment mu (Debye): 0.4325
Isotropic polarizability alpha (Bohr^3): 91.77
HOMO energy (Hartree): -0.2032
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.193
Electronic spatial extent r2 (Bohr^2): 1105.1749
Zero-point vibrational energy (Hartree): 0.185226
Internal energy at 0 K (Hartree): -349.984299
Internal energy at 298.15 K (Hartree): -349.976584
Enthalpy at 298.15 K (Hartree): -349.975639
Free energy at 298.15 K (Hartree): -350.016183
Heat capacity at 298.15 K (cal/mol K): 31.478
Atomization energy at 0 K (kcal/mol): -2108.4773031751
Atomization energy at 298.15 K (kcal/mol): -2122.3013264451
Atomization enthalpy at 298.15 K (kcal/mol): -2134.155598964
Atomization free energy at 298.15 K (kcal/mol): -1966.1149638541