Molecule SMILES: C1C2CC11C=CCCC21
Rotational constants A, B, C (GHz): 3.12607, 1.63181, 1.32384
Dipole moment mu (Debye): 0.3663
Isotropic polarizability alpha (Bohr^3): 88.66
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1038.3014
Zero-point vibrational energy (Hartree): 0.186392
Internal energy at 0 K (Hartree): -349.914346
Internal energy at 298.15 K (Hartree): -349.907477
Enthalpy at 298.15 K (Hartree): -349.906533
Free energy at 298.15 K (Hartree): -349.94518
Heat capacity at 298.15 K (cal/mol K): 29.665
Atomization energy at 0 K (kcal/mol): -2064.5811660981
Atomization energy at 298.15 K (kcal/mol): -2078.936061982
Atomization enthalpy at 298.15 K (kcal/mol): -2090.79096201
Atomization free energy at 298.15 K (kcal/mol): -1921.5599423271