Molecule SMILES: CC(=O)CC#CCOC
Rotational constants A, B, C (GHz): 4.03243, 0.584, 0.53018
Dipole moment mu (Debye): 3.3691
Isotropic polarizability alpha (Bohr^3): 82.85
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 2071.6586
Zero-point vibrational energy (Hartree): 0.154729
Internal energy at 0 K (Hartree): -423.003219
Internal energy at 298.15 K (Hartree): -422.992124
Enthalpy at 298.15 K (Hartree): -422.99118
Free energy at 298.15 K (Hartree): -423.04262
Heat capacity at 298.15 K (cal/mol K): 36.755
Atomization energy at 0 K (kcal/mol): -1847.3406878431
Atomization energy at 298.15 K (kcal/mol): -1857.2653701871
Atomization enthalpy at 298.15 K (kcal/mol): -1867.934278205
Atomization free energy at 298.15 K (kcal/mol): -1722.554248103