Molecule SMILES: ON=C1C(O)CC11CO1
Rotational constants A, B, C (GHz): 2.58195, 1.38393, 0.99664
Dipole moment mu (Debye): 1.2903
Isotropic polarizability alpha (Bohr^3): 69.77
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1160.9565
Zero-point vibrational energy (Hartree): 0.121901
Internal energy at 0 K (Hartree): -474.931758
Internal energy at 298.15 K (Hartree): -474.923089
Enthalpy at 298.15 K (Hartree): -474.922145
Free energy at 298.15 K (Hartree): -474.965425
Heat capacity at 298.15 K (cal/mol K): 32.054
Atomization energy at 0 K (kcal/mol): -1517.5608630011
Atomization energy at 298.15 K (kcal/mol): -1526.340968929
Atomization enthalpy at 298.15 K (kcal/mol): -1535.230888932
Atomization free energy at 298.15 K (kcal/mol): -1408.668598722