Molecule SMILES: CC#CCC1CCC1=O
Rotational constants A, B, C (GHz): 3.59281, 0.8139, 0.69838
Dipole moment mu (Debye): 2.4261
Isotropic polarizability alpha (Bohr^3): 85.3
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1649.0106
Zero-point vibrational energy (Hartree): 0.156711
Internal energy at 0 K (Hartree): -385.878119
Internal energy at 298.15 K (Hartree): -385.868076
Enthalpy at 298.15 K (Hartree): -385.867132
Free energy at 298.15 K (Hartree): -385.915511
Heat capacity at 298.15 K (cal/mol K): 34.66
Atomization energy at 0 K (kcal/mol): -1905.5151647061
Atomization energy at 298.15 K (kcal/mol): -1916.1006140271
Atomization enthalpy at 298.15 K (kcal/mol): -1926.769522045
Atomization free energy at 298.15 K (kcal/mol): -1779.7240830571