Molecule SMILES: CCC12OC3C1NC23
Rotational constants A, B, C (GHz): 4.04347, 1.84113, 1.59022
Dipole moment mu (Debye): 0.9705
Isotropic polarizability alpha (Bohr^3): 67.82
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0615
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 862.998
Zero-point vibrational energy (Hartree): 0.141826
Internal energy at 0 K (Hartree): -363.751221
Internal energy at 298.15 K (Hartree): -363.744168
Enthalpy at 298.15 K (Hartree): -363.743224
Free energy at 298.15 K (Hartree): -363.782563
Heat capacity at 298.15 K (cal/mol K): 27.208
Atomization energy at 0 K (kcal/mol): -1581.129407228
Atomization energy at 298.15 K (kcal/mol): -1591.812747953
Atomization enthalpy at 298.15 K (kcal/mol): -1601.29629147
Atomization free energy at 298.15 K (kcal/mol): -1467.046388501