Molecule SMILES: COCC(C#C)C(C)C
Rotational constants A, B, C (GHz): 2.06817, 1.0437, 0.83208
Dipole moment mu (Debye): 1.0112
Isotropic polarizability alpha (Bohr^3): 88.66
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1538.5995
Zero-point vibrational energy (Hartree): 0.202021
Internal energy at 0 K (Hartree): -388.253962
Internal energy at 298.15 K (Hartree): -388.242547
Enthalpy at 298.15 K (Hartree): -388.241603
Free energy at 298.15 K (Hartree): -388.290829
Heat capacity at 298.15 K (cal/mol K): 40.904
Atomization energy at 0 K (kcal/mol): -2140.6747899651
Atomization energy at 298.15 K (kcal/mol): -2153.953507914
Atomization enthalpy at 298.15 K (kcal/mol): -2166.994399952
Atomization free energy at 298.15 K (kcal/mol): -1987.812342547