Molecule SMILES: CCC1CC(C)(C)C=C1
Rotational constants A, B, C (GHz): 3.47893, 0.90289, 0.8735
Dipole moment mu (Debye): 0.141
Isotropic polarizability alpha (Bohr^3): 95.19
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1538.1851
Zero-point vibrational energy (Hartree): 0.228233
Internal energy at 0 K (Hartree): -352.384482
Internal energy at 298.15 K (Hartree): -352.374305
Enthalpy at 298.15 K (Hartree): -352.373361
Free energy at 298.15 K (Hartree): -352.419318
Heat capacity at 298.15 K (cal/mol K): 39.231
Atomization energy at 0 K (kcal/mol): -2358.910497494
Atomization energy at 298.15 K (kcal/mol): -2374.7438045821
Atomization enthalpy at 298.15 K (kcal/mol): -2388.97068863
Atomization free energy at 298.15 K (kcal/mol): -2191.658641197