Molecule SMILES: ON=C1CC(O)C11CO1
Rotational constants A, B, C (GHz): 2.58623, 1.30075, 0.94663
Dipole moment mu (Debye): 2.3224
Isotropic polarizability alpha (Bohr^3): 70.39
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1203.1911
Zero-point vibrational energy (Hartree): 0.121887
Internal energy at 0 K (Hartree): -474.933071
Internal energy at 298.15 K (Hartree): -474.924407
Enthalpy at 298.15 K (Hartree): -474.923463
Free energy at 298.15 K (Hartree): -474.966569
Heat capacity at 298.15 K (cal/mol K): 32.131
Atomization energy at 0 K (kcal/mol): -1518.384782318
Atomization energy at 298.15 K (kcal/mol): -1527.168025791
Atomization enthalpy at 298.15 K (kcal/mol): -1536.0579457941
Atomization free energy at 298.15 K (kcal/mol): -1409.386469018