Molecule SMILES: CCCC1CC1(C)C#C
Rotational constants A, B, C (GHz): 3.65373, 0.73131, 0.6917
Dipole moment mu (Debye): 0.9575
Isotropic polarizability alpha (Bohr^3): 94.36
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.2931
Electronic spatial extent r2 (Bohr^2): 1766.0507
Zero-point vibrational energy (Hartree): 0.202931
Internal energy at 0 K (Hartree): -351.122249
Internal energy at 298.15 K (Hartree): -351.111425
Enthalpy at 298.15 K (Hartree): -351.110481
Free energy at 298.15 K (Hartree): -351.158259
Heat capacity at 298.15 K (cal/mol K): 40.042
Atomization energy at 0 K (kcal/mol): -2194.6995498111
Atomization energy at 298.15 K (kcal/mol): -2208.3497530881
Atomization enthalpy at 298.15 K (kcal/mol): -2221.390645126
Atomization free energy at 298.15 K (kcal/mol): -2041.555350852