Molecule SMILES: COC(C#C)C1(O)CC1
Rotational constants A, B, C (GHz): 2.24531, 1.32535, 1.0458
Dipole moment mu (Debye): 1.8868
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1241.3152
Zero-point vibrational energy (Hartree): 0.155482
Internal energy at 0 K (Hartree): -422.957743
Internal energy at 298.15 K (Hartree): -422.947735
Enthalpy at 298.15 K (Hartree): -422.946791
Free energy at 298.15 K (Hartree): -422.99261
Heat capacity at 298.15 K (cal/mol K): 36.884
Atomization energy at 0 K (kcal/mol): -1818.8040885591
Atomization energy at 298.15 K (kcal/mol): -1829.4108731861
Atomization enthalpy at 298.15 K (kcal/mol): -1840.079781204
Atomization free energy at 298.15 K (kcal/mol): -1691.1725230131