Molecule SMILES: ON=C1CC2(O)CC1C2
Rotational constants A, B, C (GHz): 3.50314, 1.19497, 1.03966
Dipole moment mu (Debye): 1.003
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1163.9598
Zero-point vibrational energy (Hartree): 0.147952
Internal energy at 0 K (Hartree): -439.034033
Internal energy at 298.15 K (Hartree): -439.026111
Enthalpy at 298.15 K (Hartree): -439.025167
Free energy at 298.15 K (Hartree): -439.066118
Heat capacity at 298.15 K (cal/mol K): 31.88
Atomization energy at 0 K (kcal/mol): -1718.0725788251
Atomization energy at 298.15 K (kcal/mol): -1729.099166973
Atomization enthalpy at 298.15 K (kcal/mol): -1739.175078986
Atomization free energy at 298.15 K (kcal/mol): -1595.072657208