Molecule SMILES: ON=C1C2CC(O)C1O2
Rotational constants A, B, C (GHz): 2.7012, 1.39626, 1.19969
Dipole moment mu (Debye): 2.1777
Isotropic polarizability alpha (Bohr^3): 68.2
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1066.4586
Zero-point vibrational energy (Hartree): 0.123853
Internal energy at 0 K (Hartree): -474.933664
Internal energy at 298.15 K (Hartree): -474.92575
Enthalpy at 298.15 K (Hartree): -474.924806
Free energy at 298.15 K (Hartree): -474.966123
Heat capacity at 298.15 K (cal/mol K): 30.286
Atomization energy at 0 K (kcal/mol): -1518.7568951551
Atomization energy at 298.15 K (kcal/mol): -1528.010770378
Atomization enthalpy at 298.15 K (kcal/mol): -1536.900690381
Atomization free energy at 298.15 K (kcal/mol): -1409.106600004