Molecule SMILES: CC#CC1OC2CC12O
Rotational constants A, B, C (GHz): 3.19174, 0.96276, 0.87726
Dipole moment mu (Debye): 2.6728
Isotropic polarizability alpha (Bohr^3): 77.83
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1392.7662
Zero-point vibrational energy (Hartree): 0.13321
Internal energy at 0 K (Hartree): -421.747087
Internal energy at 298.15 K (Hartree): -421.737847
Enthalpy at 298.15 K (Hartree): -421.736903
Free energy at 298.15 K (Hartree): -421.78234
Heat capacity at 298.15 K (cal/mol K): 33.214
Atomization energy at 0 K (kcal/mol): -1686.9581725691
Atomization energy at 298.15 K (kcal/mol): -1696.26977862
Atomization enthalpy at 298.15 K (kcal/mol): -1705.752694628
Atomization free energy at 298.15 K (kcal/mol): -1572.939787269