Molecule SMILES: CC#CC12COCC1O2
Rotational constants A, B, C (GHz): 4.58478, 0.88693, 0.82197
Dipole moment mu (Debye): 2.8289
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1434.875
Zero-point vibrational energy (Hartree): 0.134798
Internal energy at 0 K (Hartree): -421.783811
Internal energy at 298.15 K (Hartree): -421.775063
Enthalpy at 298.15 K (Hartree): -421.774119
Free energy at 298.15 K (Hartree): -421.81917
Heat capacity at 298.15 K (cal/mol K): 31.051
Atomization energy at 0 K (kcal/mol): -1710.0028130851
Atomization energy at 298.15 K (kcal/mol): -1719.6231535641
Atomization enthalpy at 298.15 K (kcal/mol): -1729.106069572
Atomization free energy at 298.15 K (kcal/mol): -1596.050943739