Molecule SMILES: CC(CC#C)CC1CC1
Rotational constants A, B, C (GHz): 4.23336, 0.67009, 0.65254
Dipole moment mu (Debye): 0.7332
Isotropic polarizability alpha (Bohr^3): 92.31
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0551
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1816.3725
Zero-point vibrational energy (Hartree): 0.203645
Internal energy at 0 K (Hartree): -351.116087
Internal energy at 298.15 K (Hartree): -351.105632
Enthalpy at 298.15 K (Hartree): -351.104688
Free energy at 298.15 K (Hartree): -351.152142
Heat capacity at 298.15 K (cal/mol K): 38.888
Atomization energy at 0 K (kcal/mol): -2190.832839353
Atomization energy at 298.15 K (kcal/mol): -2204.7145934511
Atomization enthalpy at 298.15 K (kcal/mol): -2217.755485489
Atomization free energy at 298.15 K (kcal/mol): -2037.7168782991