Molecule SMILES: CC1CC=C2CCCC12
Rotational constants A, B, C (GHz): 2.73462, 1.49341, 1.11453
Dipole moment mu (Debye): 0.3309
Isotropic polarizability alpha (Bohr^3): 90.96
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1189.4347
Zero-point vibrational energy (Hartree): 0.208767
Internal energy at 0 K (Hartree): -351.188116
Internal energy at 298.15 K (Hartree): -351.179926
Enthalpy at 298.15 K (Hartree): -351.178982
Free energy at 298.15 K (Hartree): -351.220628
Heat capacity at 298.15 K (cal/mol K): 33.19
Atomization energy at 0 K (kcal/mol): -2236.031685114
Atomization energy at 298.15 K (kcal/mol): -2251.3347470971
Atomization enthalpy at 298.15 K (kcal/mol): -2264.375639135
Atomization free energy at 298.15 K (kcal/mol): -2080.692459673