Molecule SMILES: CC1(CO1)C#CCCO
Rotational constants A, B, C (GHz): 4.57398, 0.56116, 0.5442
Dipole moment mu (Debye): 0.8326
Isotropic polarizability alpha (Bohr^3): 82.57
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 2057.4437
Zero-point vibrational energy (Hartree): 0.156182
Internal energy at 0 K (Hartree): -422.973851
Internal energy at 298.15 K (Hartree): -422.963413
Enthalpy at 298.15 K (Hartree): -422.962469
Free energy at 298.15 K (Hartree): -423.010914
Heat capacity at 298.15 K (cal/mol K): 36.331
Atomization energy at 0 K (kcal/mol): -1828.9120035311
Atomization energy at 298.15 K (kcal/mol): -1839.248959288
Atomization enthalpy at 298.15 K (kcal/mol): -1849.917867306
Atomization free energy at 298.15 K (kcal/mol): -1702.658447749