Molecule SMILES: CC1OC2(CC12O)C#C
Rotational constants A, B, C (GHz): 2.88503, 1.32307, 1.09436
Dipole moment mu (Debye): 2.6425
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1148.4858
Zero-point vibrational energy (Hartree): 0.132314
Internal energy at 0 K (Hartree): -421.747119
Internal energy at 298.15 K (Hartree): -421.738006
Enthalpy at 298.15 K (Hartree): -421.737061
Free energy at 298.15 K (Hartree): -421.780538
Heat capacity at 298.15 K (cal/mol K): 34.403
Atomization energy at 0 K (kcal/mol): -1686.9782528571
Atomization energy at 298.15 K (kcal/mol): -1696.3695525511
Atomization enthalpy at 298.15 K (kcal/mol): -1705.85184105
Atomization free energy at 298.15 K (kcal/mol): -1571.8090160511