Molecule SMILES: OC(C#CC=O)C1CO1
Rotational constants A, B, C (GHz): 3.20948, 0.75156, 0.62759
Dipole moment mu (Debye): 3.9885
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.2739
LUMO energy (Hartree): -0.0705
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1678.6688
Zero-point vibrational energy (Hartree): 0.109102
Internal energy at 0 K (Hartree): -457.697537
Internal energy at 298.15 K (Hartree): -457.687885
Enthalpy at 298.15 K (Hartree): -457.686941
Free energy at 298.15 K (Hartree): -457.734116
Heat capacity at 298.15 K (cal/mol K): 32.104
Atomization energy at 0 K (kcal/mol): -1519.5318687701
Atomization energy at 298.15 K (kcal/mol): -1526.8072081161
Atomization enthalpy at 298.15 K (kcal/mol): -1535.104132114
Atomization free energy at 298.15 K (kcal/mol): -1419.460498504