Molecule SMILES: CCC12NC1C1OC21
Rotational constants A, B, C (GHz): 4.29983, 1.63933, 1.47067
Dipole moment mu (Debye): 3.4271
Isotropic polarizability alpha (Bohr^3): 67.41
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 910.9626
Zero-point vibrational energy (Hartree): 0.141165
Internal energy at 0 K (Hartree): -363.759606
Internal energy at 298.15 K (Hartree): -363.752296
Enthalpy at 298.15 K (Hartree): -363.751352
Free energy at 298.15 K (Hartree): -363.791164
Heat capacity at 298.15 K (cal/mol K): 28.2
Atomization energy at 0 K (kcal/mol): -1586.391070193
Atomization energy at 298.15 K (kcal/mol): -1596.913141105
Atomization enthalpy at 298.15 K (kcal/mol): -1606.396684622
Atomization free energy at 298.15 K (kcal/mol): -1472.44359341