Molecule SMILES: CCC(C)(CC#C)C=O
Rotational constants A, B, C (GHz): 2.6643, 1.07473, 0.94121
Dipole moment mu (Debye): 2.2755
Isotropic polarizability alpha (Bohr^3): 84.49
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1357.624
Zero-point vibrational energy (Hartree): 0.178032
Internal energy at 0 K (Hartree): -387.074087
Internal energy at 298.15 K (Hartree): -387.063194
Enthalpy at 298.15 K (Hartree): -387.062249
Free energy at 298.15 K (Hartree): -387.109979
Heat capacity at 298.15 K (cal/mol K): 39.459
Atomization energy at 0 K (kcal/mol): -2028.1442285041
Atomization energy at 298.15 K (kcal/mol): -2039.9734006631
Atomization enthalpy at 298.15 K (kcal/mol): -2051.827673182
Atomization free energy at 298.15 K (kcal/mol): -1888.0409215831