Molecule SMILES: CC1(C#C)C2OC2C1=O
Rotational constants A, B, C (GHz): 2.40088, 1.54919, 1.36364
Dipole moment mu (Debye): 2.4888
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1007.3493
Zero-point vibrational energy (Hartree): 0.109264
Internal energy at 0 K (Hartree): -420.560745
Internal energy at 298.15 K (Hartree): -420.552292
Enthalpy at 298.15 K (Hartree): -420.551348
Free energy at 298.15 K (Hartree): -420.593637
Heat capacity at 298.15 K (cal/mol K): 31.426
Atomization energy at 0 K (kcal/mol): -1570.3695104051
Atomization energy at 298.15 K (kcal/mol): -1578.3978605511
Atomization enthalpy at 298.15 K (kcal/mol): -1586.6947845491
Atomization free energy at 298.15 K (kcal/mol): -1468.2405381281