Molecule SMILES: COCC(C)C(O)C#C
Rotational constants A, B, C (GHz): 3.4349, 0.80631, 0.68613
Dipole moment mu (Debye): 0.4403
Isotropic polarizability alpha (Bohr^3): 82.03
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 1660.1986
Zero-point vibrational energy (Hartree): 0.178279
Internal energy at 0 K (Hartree): -424.176709
Internal energy at 298.15 K (Hartree): -424.165463
Enthalpy at 298.15 K (Hartree): -424.164519
Free energy at 298.15 K (Hartree): -424.213466
Heat capacity at 298.15 K (cal/mol K): 39.778
Atomization energy at 0 K (kcal/mol): -1955.8646043391
Atomization energy at 298.15 K (kcal/mol): -1967.471638312
Atomization enthalpy at 298.15 K (kcal/mol): -1979.32653834
Atomization free energy at 298.15 K (kcal/mol): -1816.048069031