Molecule SMILES: CCC(CCC#C)C=O
Rotational constants A, B, C (GHz): 3.0171, 0.74316, 0.62544
Dipole moment mu (Debye): 2.4879
Isotropic polarizability alpha (Bohr^3): 86.04
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1797.1986
Zero-point vibrational energy (Hartree): 0.178477
Internal energy at 0 K (Hartree): -387.074396
Internal energy at 298.15 K (Hartree): -387.063349
Enthalpy at 298.15 K (Hartree): -387.062404
Free energy at 298.15 K (Hartree): -387.112145
Heat capacity at 298.15 K (cal/mol K): 38.46
Atomization energy at 0 K (kcal/mol): -2028.338128785
Atomization energy at 298.15 K (kcal/mol): -2040.0706645581
Atomization enthalpy at 298.15 K (kcal/mol): -2051.924937077
Atomization free energy at 298.15 K (kcal/mol): -1889.4001060771