Molecule SMILES: C#CC12COCC1CO2
Rotational constants A, B, C (GHz): 2.7885, 1.5421, 1.29016
Dipole moment mu (Debye): 2.2341
Isotropic polarizability alpha (Bohr^3): 73.99
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1023.4498
Zero-point vibrational energy (Hartree): 0.136089
Internal energy at 0 K (Hartree): -421.773143
Internal energy at 298.15 K (Hartree): -421.765443
Enthalpy at 298.15 K (Hartree): -421.764498
Free energy at 298.15 K (Hartree): -421.805276
Heat capacity at 298.15 K (cal/mol K): 29.804
Atomization energy at 0 K (kcal/mol): -1703.3085470731
Atomization energy at 298.15 K (kcal/mol): -1713.586516984
Atomization enthalpy at 298.15 K (kcal/mol): -1723.068805483
Atomization free energy at 298.15 K (kcal/mol): -1587.332333693