Molecule SMILES: ON=C1C2C3CC1C23O
Rotational constants A, B, C (GHz): 3.26621, 1.26734, 1.16167
Dipole moment mu (Debye): 0.725
Isotropic polarizability alpha (Bohr^3): 72.84
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1086.0982
Zero-point vibrational energy (Hartree): 0.123752
Internal energy at 0 K (Hartree): -437.776686
Internal energy at 298.15 K (Hartree): -437.768993
Enthalpy at 298.15 K (Hartree): -437.768049
Free energy at 298.15 K (Hartree): -437.808684
Heat capacity at 298.15 K (cal/mol K): 30.325
Atomization energy at 0 K (kcal/mol): -1556.927640116
Atomization energy at 298.15 K (kcal/mol): -1566.320822337
Atomization enthalpy at 298.15 K (kcal/mol): -1575.21074234
Atomization free energy at 298.15 K (kcal/mol): -1447.244086988