Molecule SMILES: CC1=C(C)C(CC1)C#C
Rotational constants A, B, C (GHz): 2.69626, 1.25963, 0.92198
Dipole moment mu (Debye): 0.8644
Isotropic polarizability alpha (Bohr^3): 92.48
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1323.0408
Zero-point vibrational energy (Hartree): 0.180946
Internal energy at 0 K (Hartree): -349.952451
Internal energy at 298.15 K (Hartree): -349.942639
Enthalpy at 298.15 K (Hartree): -349.941695
Free energy at 298.15 K (Hartree): -349.986829
Heat capacity at 298.15 K (cal/mol K): 36.775
Atomization energy at 0 K (kcal/mol): -2088.492396543
Atomization energy at 298.15 K (kcal/mol): -2101.0005334401
Atomization enthalpy at 298.15 K (kcal/mol): -2112.855433468
Atomization free energy at 298.15 K (kcal/mol): -1947.6950646681