Molecule SMILES: ON=C1CC(C=O)C1O
Rotational constants A, B, C (GHz): 2.77416, 1.07721, 0.91733
Dipole moment mu (Debye): 3.2402
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1267.9029
Zero-point vibrational energy (Hartree): 0.121313
Internal energy at 0 K (Hartree): -474.964781
Internal energy at 298.15 K (Hartree): -474.955535
Enthalpy at 298.15 K (Hartree): -474.954591
Free energy at 298.15 K (Hartree): -474.999543
Heat capacity at 298.15 K (cal/mol K): 32.797
Atomization energy at 0 K (kcal/mol): -1538.2830927081
Atomization energy at 298.15 K (kcal/mol): -1546.7011259431
Atomization enthalpy at 298.15 K (kcal/mol): -1555.591045946
Atomization free energy at 298.15 K (kcal/mol): -1430.0779507841