Molecule SMILES: CC12OC(C#C)C1C2O
Rotational constants A, B, C (GHz): 3.16272, 1.33973, 1.12372
Dipole moment mu (Debye): 1.8197
Isotropic polarizability alpha (Bohr^3): 74.87
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1115.2383
Zero-point vibrational energy (Hartree): 0.133203
Internal energy at 0 K (Hartree): -421.743399
Internal energy at 298.15 K (Hartree): -421.734598
Enthalpy at 298.15 K (Hartree): -421.733654
Free energy at 298.15 K (Hartree): -421.776464
Heat capacity at 298.15 K (cal/mol K): 33.434
Atomization energy at 0 K (kcal/mol): -1684.6439193771
Atomization energy at 298.15 K (kcal/mol): -1694.231001879
Atomization enthalpy at 298.15 K (kcal/mol): -1703.713917887
Atomization free energy at 298.15 K (kcal/mol): -1569.252544385