Molecule SMILES: CC1CCCC(C)C=C1
Rotational constants A, B, C (GHz): 2.15485, 1.38398, 1.13981
Dipole moment mu (Debye): 0.1859
Isotropic polarizability alpha (Bohr^3): 94.47
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1275.51
Zero-point vibrational energy (Hartree): 0.231026
Internal energy at 0 K (Hartree): -352.376162
Internal energy at 298.15 K (Hartree): -352.36673
Enthalpy at 298.15 K (Hartree): -352.365786
Free energy at 298.15 K (Hartree): -352.410007
Heat capacity at 298.15 K (cal/mol K): 37.247
Atomization energy at 0 K (kcal/mol): -2353.6896226141
Atomization energy at 298.15 K (kcal/mol): -2369.9904239071
Atomization enthalpy at 298.15 K (kcal/mol): -2384.217307955
Atomization free energy at 298.15 K (kcal/mol): -2185.8159048981