Molecule SMILES: CC#CC1CC(C)C1
Rotational constants A, B, C (GHz): 6.02593, 0.82554, 0.82259
Dipole moment mu (Debye): 0.1461
Isotropic polarizability alpha (Bohr^3): 85.6
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 1507.275
Zero-point vibrational energy (Hartree): 0.175859
Internal energy at 0 K (Hartree): -311.845635
Internal energy at 298.15 K (Hartree): -311.836267
Enthalpy at 298.15 K (Hartree): -311.835322
Free energy at 298.15 K (Hartree): -311.881483
Heat capacity at 298.15 K (cal/mol K): 33.225
Atomization energy at 0 K (kcal/mol): -1925.312446147
Atomization energy at 298.15 K (kcal/mol): -1937.2100167871
Atomization enthalpy at 298.15 K (kcal/mol): -1948.47192081
Atomization free energy at 298.15 K (kcal/mol): -1794.564670907