Molecule SMILES: CC#CCC=O
Rotational constants A, B, C (GHz): 16.14416, 1.34674, 1.28155
Dipole moment mu (Debye): 2.7868
Isotropic polarizability alpha (Bohr^3): 55.38
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 887.4234
Zero-point vibrational energy (Hartree): 0.093413
Internal energy at 0 K (Hartree): -269.218553
Internal energy at 298.15 K (Hartree): -269.211092
Enthalpy at 298.15 K (Hartree): -269.210148
Free energy at 298.15 K (Hartree): -269.252047
Heat capacity at 298.15 K (cal/mol K): 23.348
Atomization energy at 0 K (kcal/mol): -1203.860956284
Atomization energy at 298.15 K (kcal/mol): -1209.844882108
Atomization enthalpy at 298.15 K (kcal/mol): -1216.364700618
Atomization free energy at 298.15 K (kcal/mol): -1129.747123312