Molecule SMILES: OC12C3CC1N=COC23
Rotational constants A, B, C (GHz): 2.64649, 1.7973, 1.73321
Dipole moment mu (Debye): 1.2748
Isotropic polarizability alpha (Bohr^3): 66.79
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 876.479
Zero-point vibrational energy (Hartree): 0.126149
Internal energy at 0 K (Hartree): -437.853535
Internal energy at 298.15 K (Hartree): -437.84664
Enthalpy at 298.15 K (Hartree): -437.845696
Free energy at 298.15 K (Hartree): -437.884509
Heat capacity at 298.15 K (cal/mol K): 27.603
Atomization energy at 0 K (kcal/mol): -1605.1510792571
Atomization energy at 298.15 K (kcal/mol): -1615.04501366
Atomization enthalpy at 298.15 K (kcal/mol): -1623.934933663
Atomization free energy at 298.15 K (kcal/mol): -1494.8249569131