Molecule SMILES: C1C2C=C3CCC3C12
Rotational constants A, B, C (GHz): 4.28006, 2.06278, 1.6943
Dipole moment mu (Debye): 0.4399
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 817.3115
Zero-point vibrational energy (Hartree): 0.156571
Internal energy at 0 K (Hartree): -310.636531
Internal energy at 298.15 K (Hartree): -310.630356
Enthalpy at 298.15 K (Hartree): -310.629411
Free energy at 298.15 K (Hartree): -310.666422
Heat capacity at 298.15 K (cal/mol K): 25.947
Atomization energy at 0 K (kcal/mol): -1794.440424125
Atomization energy at 298.15 K (kcal/mol): -1806.5645255141
Atomization enthalpy at 298.15 K (kcal/mol): -1816.640437527
Atomization free energy at 298.15 K (kcal/mol): -1673.3255395441