Molecule SMILES: C1CC23NC(C=C2)C3O1
Rotational constants A, B, C (GHz): 3.19082, 1.75034, 1.66212
Dipole moment mu (Debye): 1.1857
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 896.113
Zero-point vibrational energy (Hartree): 0.150282
Internal energy at 0 K (Hartree): -401.85738
Internal energy at 298.15 K (Hartree): -401.85082
Enthalpy at 298.15 K (Hartree): -401.849876
Free energy at 298.15 K (Hartree): -401.888029
Heat capacity at 298.15 K (cal/mol K): 27.599
Atomization energy at 0 K (kcal/mol): -1743.897084211
Atomization energy at 298.15 K (kcal/mol): -1755.7789671261
Atomization enthalpy at 298.15 K (kcal/mol): -1765.854879139
Atomization free energy at 298.15 K (kcal/mol): -1620.2520833421