Molecule SMILES: OCC#CC1(CO)CO1
Rotational constants A, B, C (GHz): 2.72381, 0.83781, 0.69169
Dipole moment mu (Debye): 1.8684
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1613.1937
Zero-point vibrational energy (Hartree): 0.133243
Internal energy at 0 K (Hartree): -458.890747
Internal energy at 298.15 K (Hartree): -458.880726
Enthalpy at 298.15 K (Hartree): -458.879782
Free energy at 298.15 K (Hartree): -458.927889
Heat capacity at 298.15 K (cal/mol K): 34.593
Atomization energy at 0 K (kcal/mol): -1640.4302627461
Atomization energy at 298.15 K (kcal/mol): -1649.251156759
Atomization enthalpy at 298.15 K (kcal/mol): -1658.734072767
Atomization free energy at 298.15 K (kcal/mol): -1527.341218275