Molecule SMILES: COCC(C)CC#CC
Rotational constants A, B, C (GHz): 5.5177, 0.53187, 0.51026
Dipole moment mu (Debye): 0.8179
Isotropic polarizability alpha (Bohr^3): 92.7
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 2241.6265
Zero-point vibrational energy (Hartree): 0.202141
Internal energy at 0 K (Hartree): -388.265046
Internal energy at 298.15 K (Hartree): -388.253122
Enthalpy at 298.15 K (Hartree): -388.252178
Free energy at 298.15 K (Hartree): -388.30443
Heat capacity at 298.15 K (cal/mol K): 40.446
Atomization energy at 0 K (kcal/mol): -2147.630099721
Atomization energy at 298.15 K (kcal/mol): -2160.589415589
Atomization enthalpy at 298.15 K (kcal/mol): -2173.630307627
Atomization free energy at 298.15 K (kcal/mol): -1996.3470924561