Molecule SMILES: OC12C3CC(OC1=N)C23
Rotational constants A, B, C (GHz): 2.6928, 2.05886, 1.42025
Dipole moment mu (Debye): 2.5093
Isotropic polarizability alpha (Bohr^3): 69.39
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 906.045
Zero-point vibrational energy (Hartree): 0.125749
Internal energy at 0 K (Hartree): -437.867045
Internal energy at 298.15 K (Hartree): -437.860182
Enthalpy at 298.15 K (Hartree): -437.859238
Free energy at 298.15 K (Hartree): -437.897966
Heat capacity at 298.15 K (cal/mol K): 28.057
Atomization energy at 0 K (kcal/mol): -1613.6287258471
Atomization energy at 298.15 K (kcal/mol): -1623.542740538
Atomization enthalpy at 298.15 K (kcal/mol): -1632.432660541
Atomization free energy at 298.15 K (kcal/mol): -1503.2693455261