Molecule SMILES: CC#CC1(O)C2COC12
Rotational constants A, B, C (GHz): 2.595, 1.20084, 0.93532
Dipole moment mu (Debye): 0.9407
Isotropic polarizability alpha (Bohr^3): 78.01
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1292.6686
Zero-point vibrational energy (Hartree): 0.133419
Internal energy at 0 K (Hartree): -421.743304
Internal energy at 298.15 K (Hartree): -421.734141
Enthalpy at 298.15 K (Hartree): -421.733196
Free energy at 298.15 K (Hartree): -421.778711
Heat capacity at 298.15 K (cal/mol K): 32.949
Atomization energy at 0 K (kcal/mol): -1684.5843060221
Atomization energy at 298.15 K (kcal/mol): -1693.9442302661
Atomization enthalpy at 298.15 K (kcal/mol): -1703.4265187651
Atomization free energy at 298.15 K (kcal/mol): -1570.662557108