Molecule SMILES: CC12COC1(C#C)C2O
Rotational constants A, B, C (GHz): 2.10196, 1.64799, 1.29347
Dipole moment mu (Debye): 0.9284
Isotropic polarizability alpha (Bohr^3): 76.93
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 1063.9968
Zero-point vibrational energy (Hartree): 0.132766
Internal energy at 0 K (Hartree): -421.743726
Internal energy at 298.15 K (Hartree): -421.734636
Enthalpy at 298.15 K (Hartree): -421.733691
Free energy at 298.15 K (Hartree): -421.777111
Heat capacity at 298.15 K (cal/mol K): 34.057
Atomization energy at 0 K (kcal/mol): -1684.8491148201
Atomization energy at 298.15 K (kcal/mol): -1694.2548472211
Atomization enthalpy at 298.15 K (kcal/mol): -1703.73713572
Atomization free energy at 298.15 K (kcal/mol): -1569.658542708