Molecule SMILES: CC#CC1(CO)CO1
Rotational constants A, B, C (GHz): 3.03671, 1.31015, 1.02122
Dipole moment mu (Debye): 1.8461
Isotropic polarizability alpha (Bohr^3): 70.35
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1177.9788
Zero-point vibrational energy (Hartree): 0.127772
Internal energy at 0 K (Hartree): -383.685823
Internal energy at 298.15 K (Hartree): -383.676654
Enthalpy at 298.15 K (Hartree): -383.67571
Free energy at 298.15 K (Hartree): -383.721452
Heat capacity at 298.15 K (cal/mol K): 31.294
Atomization energy at 0 K (kcal/mol): -1552.3625121411
Atomization energy at 298.15 K (kcal/mol): -1560.829491078
Atomization enthalpy at 298.15 K (kcal/mol): -1569.72003859
Atomization free energy at 298.15 K (kcal/mol): -1447.7071886301