Molecule SMILES: CC1(C#C)C2OCOC12
Rotational constants A, B, C (GHz): 3.7372, 1.20389, 1.16291
Dipole moment mu (Debye): 0.7728
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1108.9124
Zero-point vibrational energy (Hartree): 0.134212
Internal energy at 0 K (Hartree): -421.766032
Internal energy at 298.15 K (Hartree): -421.7575
Enthalpy at 298.15 K (Hartree): -421.756556
Free energy at 298.15 K (Hartree): -421.799168
Heat capacity at 298.15 K (cal/mol K): 31.817
Atomization energy at 0 K (kcal/mol): -1698.8463305741
Atomization energy at 298.15 K (kcal/mol): -1708.6022129971
Atomization enthalpy at 298.15 K (kcal/mol): -1718.085129005
Atomization free energy at 298.15 K (kcal/mol): -1583.4995087211