Molecule SMILES: C1C(CO1)(C#CC=O)O
Rotational constants A, B, C (GHz): 3.48576, 0.7917, 0.71288
Dipole moment mu (Debye): 3.1425
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.0743
HOMO-LUMO gap (Hartree): 0.191
Electronic spatial extent r2 (Bohr^2): 1539.1216
Zero-point vibrational energy (Hartree): 0.10956
Internal energy at 0 K (Hartree): -457.702613
Internal energy at 298.15 K (Hartree): -457.693273
Enthalpy at 298.15 K (Hartree): -457.692329
Free energy at 298.15 K (Hartree): -457.738679
Heat capacity at 298.15 K (cal/mol K): 31.444
Atomization energy at 0 K (kcal/mol): -1522.7171044541
Atomization energy at 298.15 K (kcal/mol): -1530.188226608
Atomization enthalpy at 298.15 K (kcal/mol): -1538.485150606
Atomization free energy at 298.15 K (kcal/mol): -1422.323822071