Molecule SMILES: CC1(CC1OC=O)C#C
Rotational constants A, B, C (GHz): 3.19579, 0.91565, 0.89202
Dipole moment mu (Debye): 3.2001
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1363.9632
Zero-point vibrational energy (Hartree): 0.132235
Internal energy at 0 K (Hartree): -421.799562
Internal energy at 298.15 K (Hartree): -421.789946
Enthalpy at 298.15 K (Hartree): -421.789002
Free energy at 298.15 K (Hartree): -421.834771
Heat capacity at 298.15 K (cal/mol K): 34.35
Atomization energy at 0 K (kcal/mol): -1719.8867073441
Atomization energy at 298.15 K (kcal/mol): -1728.962370011
Atomization enthalpy at 298.15 K (kcal/mol): -1738.445286019
Atomization free energy at 298.15 K (kcal/mol): -1605.840711648