Molecule SMILES: CC(C)C(C)(C=O)C#C
Rotational constants A, B, C (GHz): 1.78403, 1.49425, 1.17588
Dipole moment mu (Debye): 2.167
Isotropic polarizability alpha (Bohr^3): 84.62
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1219.7964
Zero-point vibrational energy (Hartree): 0.177807
Internal energy at 0 K (Hartree): -387.072511
Internal energy at 298.15 K (Hartree): -387.061573
Enthalpy at 298.15 K (Hartree): -387.060629
Free energy at 298.15 K (Hartree): -387.108184
Heat capacity at 298.15 K (cal/mol K): 40.064
Atomization energy at 0 K (kcal/mol): -2027.1552743201
Atomization energy at 298.15 K (kcal/mol): -2038.9562085741
Atomization enthalpy at 298.15 K (kcal/mol): -2050.811108602
Atomization free energy at 298.15 K (kcal/mol): -1886.9145429281