Molecule SMILES: CC1(C#C)C2OC2C1O
Rotational constants A, B, C (GHz): 2.55341, 1.42864, 1.32098
Dipole moment mu (Debye): 1.3609
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.04
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 1049.8134
Zero-point vibrational energy (Hartree): 0.13328
Internal energy at 0 K (Hartree): -421.749398
Internal energy at 298.15 K (Hartree): -421.740682
Enthalpy at 298.15 K (Hartree): -421.739738
Free energy at 298.15 K (Hartree): -421.782357
Heat capacity at 298.15 K (cal/mol K): 33.424
Atomization energy at 0 K (kcal/mol): -1688.4083458681
Atomization energy at 298.15 K (kcal/mol): -1698.0487666351
Atomization enthalpy at 298.15 K (kcal/mol): -1707.531682643
Atomization free energy at 298.15 K (kcal/mol): -1572.950454922