Molecule SMILES: CC1CCC(C)C(C)=C1
Rotational constants A, B, C (GHz): 2.19836, 1.33928, 0.98936
Dipole moment mu (Debye): 0.2421
Isotropic polarizability alpha (Bohr^3): 95.81
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1364.9204
Zero-point vibrational energy (Hartree): 0.229639
Internal energy at 0 K (Hartree): -352.393164
Internal energy at 298.15 K (Hartree): -352.383308
Enthalpy at 298.15 K (Hartree): -352.382364
Free energy at 298.15 K (Hartree): -352.427294
Heat capacity at 298.15 K (cal/mol K): 38.424
Atomization energy at 0 K (kcal/mol): -2364.3585306321
Atomization energy at 298.15 K (kcal/mol): -2380.3932681091
Atomization enthalpy at 298.15 K (kcal/mol): -2394.620152157
Atomization free energy at 298.15 K (kcal/mol): -2196.6636529811