Molecule SMILES: CC#CCC(O)CO
Rotational constants A, B, C (GHz): 6.40193, 0.78821, 0.7318
Dipole moment mu (Debye): 2.9261
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0465
HOMO-LUMO gap (Hartree): 0.2982
Electronic spatial extent r2 (Bohr^2): 1541.8735
Zero-point vibrational energy (Hartree): 0.151329
Internal energy at 0 K (Hartree): -384.914392
Internal energy at 298.15 K (Hartree): -384.904434
Enthalpy at 298.15 K (Hartree): -384.90349
Free energy at 298.15 K (Hartree): -384.950433
Heat capacity at 298.15 K (cal/mol K): 34.248
Atomization energy at 0 K (kcal/mol): -1695.4489968481
Atomization energy at 298.15 K (kcal/mol): -1705.197976672
Atomization enthalpy at 298.15 K (kcal/mol): -1715.274516194
Atomization free energy at 298.15 K (kcal/mol): -1577.681245273