Molecule SMILES: CC(OC1CC1O)C#C
Rotational constants A, B, C (GHz): 2.45154, 1.30554, 0.96251
Dipole moment mu (Debye): 2.4661
Isotropic polarizability alpha (Bohr^3): 77.93
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1265.4913
Zero-point vibrational energy (Hartree): 0.155661
Internal energy at 0 K (Hartree): -422.957897
Internal energy at 298.15 K (Hartree): -422.94811
Enthalpy at 298.15 K (Hartree): -422.947166
Free energy at 298.15 K (Hartree): -422.992574
Heat capacity at 298.15 K (cal/mol K): 36.428
Atomization energy at 0 K (kcal/mol): -1818.9007249451
Atomization energy at 298.15 K (kcal/mol): -1829.6461890611
Atomization enthalpy at 298.15 K (kcal/mol): -1840.315097079
Atomization free energy at 298.15 K (kcal/mol): -1691.1499326891