Molecule SMILES: CC#CCC(C)O
Rotational constants A, B, C (GHz): 6.86594, 1.10196, 0.99777
Dipole moment mu (Debye): 1.5386
Isotropic polarizability alpha (Bohr^3): 68.81
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0613
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1179.2053
Zero-point vibrational energy (Hartree): 0.145607
Internal energy at 0 K (Hartree): -309.700675
Internal energy at 298.15 K (Hartree): -309.691492
Enthalpy at 298.15 K (Hartree): -309.690548
Free energy at 298.15 K (Hartree): -309.735661
Heat capacity at 298.15 K (cal/mol K): 31.243
Atomization energy at 0 K (kcal/mol): -1601.863559606
Atomization energy at 298.15 K (kcal/mol): -1611.210306161
Atomization enthalpy at 298.15 K (kcal/mol): -1620.694477187
Atomization free energy at 298.15 K (kcal/mol): -1492.816928113