Molecule SMILES: CC1(OC2CC2O1)C#C
Rotational constants A, B, C (GHz): 2.97825, 1.4916, 1.30136
Dipole moment mu (Debye): 0.9541
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 1033.4423
Zero-point vibrational energy (Hartree): 0.133496
Internal energy at 0 K (Hartree): -421.768222
Internal energy at 298.15 K (Hartree): -421.759981
Enthalpy at 298.15 K (Hartree): -421.759037
Free energy at 298.15 K (Hartree): -421.800711
Heat capacity at 298.15 K (cal/mol K): 32.101
Atomization energy at 0 K (kcal/mol): -1700.2205752841
Atomization energy at 298.15 K (kcal/mol): -1710.1590628261
Atomization enthalpy at 298.15 K (kcal/mol): -1719.641978834
Atomization free energy at 298.15 K (kcal/mol): -1584.4677551081