Molecule SMILES: CC#CCC1(CO)CO1
Rotational constants A, B, C (GHz): 2.59447, 0.99984, 0.84427
Dipole moment mu (Debye): 1.2055
Isotropic polarizability alpha (Bohr^3): 80.13
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0504
HOMO-LUMO gap (Hartree): 0.2937
Electronic spatial extent r2 (Bohr^2): 1453.4008
Zero-point vibrational energy (Hartree): 0.156072
Internal energy at 0 K (Hartree): -422.974568
Internal energy at 298.15 K (Hartree): -422.964109
Enthalpy at 298.15 K (Hartree): -422.963165
Free energy at 298.15 K (Hartree): -423.011392
Heat capacity at 298.15 K (cal/mol K): 36.304
Atomization energy at 0 K (kcal/mol): -1829.361927484
Atomization energy at 298.15 K (kcal/mol): -1839.6857055521
Atomization enthalpy at 298.15 K (kcal/mol): -1850.35461357
Atomization free energy at 298.15 K (kcal/mol): -1702.9583970511