Molecule SMILES: CC1(OC2C(O)C12)C#C
Rotational constants A, B, C (GHz): 3.5046, 1.30956, 1.14559
Dipole moment mu (Debye): 1.4383
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1088.0647
Zero-point vibrational energy (Hartree): 0.133265
Internal energy at 0 K (Hartree): -421.738143
Internal energy at 298.15 K (Hartree): -421.72959
Enthalpy at 298.15 K (Hartree): -421.728646
Free energy at 298.15 K (Hartree): -421.770784
Heat capacity at 298.15 K (cal/mol K): 33.313
Atomization energy at 0 K (kcal/mol): -1681.345732073
Atomization energy at 298.15 K (kcal/mol): -1691.0884368071
Atomization enthalpy at 298.15 K (kcal/mol): -1700.571352815
Atomization free energy at 298.15 K (kcal/mol): -1565.688293265