Molecule SMILES: CC12OC(C=C1)C1NC21
Rotational constants A, B, C (GHz): 2.66473, 2.00532, 1.71215
Dipole moment mu (Debye): 1.5859
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 889.2959
Zero-point vibrational energy (Hartree): 0.149006
Internal energy at 0 K (Hartree): -401.902538
Internal energy at 298.15 K (Hartree): -401.895656
Enthalpy at 298.15 K (Hartree): -401.894711
Free energy at 298.15 K (Hartree): -401.933191
Heat capacity at 298.15 K (cal/mol K): 29.19
Atomization energy at 0 K (kcal/mol): -1772.2341356331
Atomization energy at 298.15 K (kcal/mol): -1783.91396065
Atomization enthalpy at 298.15 K (kcal/mol): -1793.989245154
Atomization free energy at 298.15 K (kcal/mol): -1648.5916448001