Molecule SMILES: C1C2C=C3CCCC3C12
Rotational constants A, B, C (GHz): 3.417, 1.48987, 1.19348
Dipole moment mu (Debye): 0.3291
Isotropic polarizability alpha (Bohr^3): 87.42
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 1096.3933
Zero-point vibrational energy (Hartree): 0.18632
Internal energy at 0 K (Hartree): -349.96588
Internal energy at 298.15 K (Hartree): -349.958675
Enthalpy at 298.15 K (Hartree): -349.95773
Free energy at 298.15 K (Hartree): -349.997375
Heat capacity at 298.15 K (cal/mol K): 30.019
Atomization energy at 0 K (kcal/mol): -2096.9192149041
Atomization energy at 298.15 K (kcal/mol): -2111.0632677641
Atomization enthalpy at 298.15 K (kcal/mol): -2122.917540283
Atomization free energy at 298.15 K (kcal/mol): -1954.312774582