Molecule SMILES: CCC1=C(C)CC(C)C1
Rotational constants A, B, C (GHz): 2.24172, 1.15691, 0.82858
Dipole moment mu (Debye): 0.1459
Isotropic polarizability alpha (Bohr^3): 96.92
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1530.453
Zero-point vibrational energy (Hartree): 0.228355
Internal energy at 0 K (Hartree): -352.394388
Internal energy at 298.15 K (Hartree): -352.383894
Enthalpy at 298.15 K (Hartree): -352.38295
Free energy at 298.15 K (Hartree): -352.42996
Heat capacity at 298.15 K (cal/mol K): 39.221
Atomization energy at 0 K (kcal/mol): -2365.126601648
Atomization energy at 298.15 K (kcal/mol): -2380.7609883831
Atomization enthalpy at 298.15 K (kcal/mol): -2394.987872431
Atomization free energy at 298.15 K (kcal/mol): -2198.3365919751