Molecule SMILES: C1C2(N1)COCOC2
Rotational constants A, B, C (GHz): 3.94453, 1.86479, 1.5034
Dipole moment mu (Debye): 2.6577
Isotropic polarizability alpha (Bohr^3): 64.05
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 861.9631
Zero-point vibrational energy (Hartree): 0.144642
Internal energy at 0 K (Hartree): -400.964944
Internal energy at 298.15 K (Hartree): -400.958212
Enthalpy at 298.15 K (Hartree): -400.957268
Free energy at 298.15 K (Hartree): -400.995731
Heat capacity at 298.15 K (cal/mol K): 26.267
Atomization energy at 0 K (kcal/mol): -1578.566660472
Atomization energy at 298.15 K (kcal/mol): -1589.450804077
Atomization enthalpy at 298.15 K (kcal/mol): -1598.934347594
Atomization free energy at 298.15 K (kcal/mol): -1463.879350578