Molecule SMILES: CCC1=CCC(C1)(C)C
Rotational constants A, B, C (GHz): 2.90889, 1.00526, 0.93143
Dipole moment mu (Debye): 0.2361
Isotropic polarizability alpha (Bohr^3): 95.02
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1468.5254
Zero-point vibrational energy (Hartree): 0.228304
Internal energy at 0 K (Hartree): -352.389896
Internal energy at 298.15 K (Hartree): -352.379726
Enthalpy at 298.15 K (Hartree): -352.378782
Free energy at 298.15 K (Hartree): -352.424784
Heat capacity at 298.15 K (cal/mol K): 39.181
Atomization energy at 0 K (kcal/mol): -2362.3078312201
Atomization energy at 298.15 K (kcal/mol): -2378.1455308711
Atomization enthalpy at 298.15 K (kcal/mol): -2392.372414919
Atomization free energy at 298.15 K (kcal/mol): -2195.088605391