Molecule SMILES: ON=C1C(O)C2CC12O
Rotational constants A, B, C (GHz): 2.41899, 1.55587, 1.05881
Dipole moment mu (Debye): 1.0343
Isotropic polarizability alpha (Bohr^3): 69.06
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 1104.1183
Zero-point vibrational energy (Hartree): 0.122058
Internal energy at 0 K (Hartree): -474.933645
Internal energy at 298.15 K (Hartree): -474.924826
Enthalpy at 298.15 K (Hartree): -474.923882
Free energy at 298.15 K (Hartree): -474.966887
Heat capacity at 298.15 K (cal/mol K): 33.095
Atomization energy at 0 K (kcal/mol): -1518.7449724841
Atomization energy at 298.15 K (kcal/mol): -1527.430952062
Atomization enthalpy at 298.15 K (kcal/mol): -1536.320872065
Atomization free energy at 298.15 K (kcal/mol): -1409.58601688