Molecule SMILES: CCCC(C)C#CC=O
Rotational constants A, B, C (GHz): 3.42483, 0.56611, 0.51342
Dipole moment mu (Debye): 4.0122
Isotropic polarizability alpha (Bohr^3): 92.58
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): -0.0561
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 2170.2591
Zero-point vibrational energy (Hartree): 0.17939
Internal energy at 0 K (Hartree): -387.081705
Internal energy at 298.15 K (Hartree): -387.070468
Enthalpy at 298.15 K (Hartree): -387.069524
Free energy at 298.15 K (Hartree): -387.120497
Heat capacity at 298.15 K (cal/mol K): 38.104
Atomization energy at 0 K (kcal/mol): -2032.9245920661
Atomization energy at 298.15 K (kcal/mol): -2044.5379011291
Atomization enthalpy at 298.15 K (kcal/mol): -2056.392801157
Atomization free energy at 298.15 K (kcal/mol): -1894.6410612451