Molecule SMILES: OCC1(CO1)C(=O)C#C
Rotational constants A, B, C (GHz): 2.50035, 1.35208, 1.08459
Dipole moment mu (Debye): 3.5513
Isotropic polarizability alpha (Bohr^3): 68.41
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): -0.0702
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 1129.5544
Zero-point vibrational energy (Hartree): 0.109131
Internal energy at 0 K (Hartree): -457.704172
Internal energy at 298.15 K (Hartree): -457.694989
Enthalpy at 298.15 K (Hartree): -457.694044
Free energy at 298.15 K (Hartree): -457.738777
Heat capacity at 298.15 K (cal/mol K): 32.607
Atomization energy at 0 K (kcal/mol): -1523.6953909851
Atomization energy at 298.15 K (kcal/mol): -1531.2650320521
Atomization enthalpy at 298.15 K (kcal/mol): -1539.5613285411
Atomization free energy at 298.15 K (kcal/mol): -1422.3853179531