Molecule SMILES: CC1(O)CCC(=C1)C#C
Rotational constants A, B, C (GHz): 3.54749, 1.00687, 0.93634
Dipole moment mu (Debye): 1.0597
Isotropic polarizability alpha (Bohr^3): 88.46
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1326.5331
Zero-point vibrational energy (Hartree): 0.157207
Internal energy at 0 K (Hartree): -385.879776
Internal energy at 298.15 K (Hartree): -385.870421
Enthalpy at 298.15 K (Hartree): -385.869477
Free energy at 298.15 K (Hartree): -385.913571
Heat capacity at 298.15 K (cal/mol K): 35.785
Atomization energy at 0 K (kcal/mol): -1906.554947119
Atomization energy at 298.15 K (kcal/mol): -1917.572122632
Atomization enthalpy at 298.15 K (kcal/mol): -1928.24103065
Atomization free energy at 298.15 K (kcal/mol): -1778.506715597