Molecule SMILES: CC#CCC(=O)C
Rotational constants A, B, C (GHz): 8.48546, 1.13674, 1.02138
Dipole moment mu (Debye): 2.3414
Isotropic polarizability alpha (Bohr^3): 66.31
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1140.7997
Zero-point vibrational energy (Hartree): 0.121157
Internal energy at 0 K (Hartree): -308.518356
Internal energy at 298.15 K (Hartree): -308.509288
Enthalpy at 298.15 K (Hartree): -308.508344
Free energy at 298.15 K (Hartree): -308.555292
Heat capacity at 298.15 K (cal/mol K): 29.102
Atomization energy at 0 K (kcal/mol): -1487.799366149
Atomization energy at 298.15 K (kcal/mol): -1495.4411707511
Atomization enthalpy at 298.15 K (kcal/mol): -1503.739349767
Atomization free energy at 298.15 K (kcal/mol): -1393.3473389781