Molecule SMILES: CC1CC2C3C=CC2C13
Rotational constants A, B, C (GHz): 3.74399, 1.42568, 1.32743
Dipole moment mu (Debye): 0.3273
Isotropic polarizability alpha (Bohr^3): 85.91
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1058.1005
Zero-point vibrational energy (Hartree): 0.185448
Internal energy at 0 K (Hartree): -349.940335
Internal energy at 298.15 K (Hartree): -349.933218
Enthalpy at 298.15 K (Hartree): -349.932274
Free energy at 298.15 K (Hartree): -349.971381
Heat capacity at 298.15 K (cal/mol K): 30.263
Atomization energy at 0 K (kcal/mol): -2080.889497499
Atomization energy at 298.15 K (kcal/mol): -2095.0887711511
Atomization enthalpy at 298.15 K (kcal/mol): -2106.943671179
Atomization free energy at 298.15 K (kcal/mol): -1938.0013056361