Molecule SMILES: C1CC23N=COC2C3O1
Rotational constants A, B, C (GHz): 4.03606, 1.53415, 1.28624
Dipole moment mu (Debye): 1.081
Isotropic polarizability alpha (Bohr^3): 67.29
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 958.3987
Zero-point vibrational energy (Hartree): 0.126739
Internal energy at 0 K (Hartree): -437.873233
Internal energy at 298.15 K (Hartree): -437.866676
Enthalpy at 298.15 K (Hartree): -437.865732
Free energy at 298.15 K (Hartree): -437.904101
Heat capacity at 298.15 K (cal/mol K): 26.024
Atomization energy at 0 K (kcal/mol): -1617.5117515391
Atomization energy at 298.15 K (kcal/mol): -1627.617783984
Atomization enthalpy at 298.15 K (kcal/mol): -1636.507703987
Atomization free energy at 298.15 K (kcal/mol): -1507.119113241