Molecule SMILES: OC1(CC#C)C2COC12
Rotational constants A, B, C (GHz): 3.25043, 1.24846, 1.04161
Dipole moment mu (Debye): 1.2807
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.044
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1153.6501
Zero-point vibrational energy (Hartree): 0.13397
Internal energy at 0 K (Hartree): -421.73682
Internal energy at 298.15 K (Hartree): -421.728426
Enthalpy at 298.15 K (Hartree): -421.727482
Free energy at 298.15 K (Hartree): -421.769794
Heat capacity at 298.15 K (cal/mol K): 32.328
Atomization energy at 0 K (kcal/mol): -1680.5155376661
Atomization energy at 298.15 K (kcal/mol): -1690.358016331
Atomization enthalpy at 298.15 K (kcal/mol): -1699.840932339
Atomization free energy at 298.15 K (kcal/mol): -1565.067059355