Molecule SMILES: COC1C2NCCOC12
Rotational constants A, B, C (GHz): 2.65722, 1.46753, 1.30367
Dipole moment mu (Debye): 1.2448
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.2068
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1087.9918
Zero-point vibrational energy (Hartree): 0.172034
Internal energy at 0 K (Hartree): -440.229429
Internal energy at 298.15 K (Hartree): -440.220887
Enthalpy at 298.15 K (Hartree): -440.219943
Free energy at 298.15 K (Hartree): -440.262645
Heat capacity at 298.15 K (cal/mol K): 32.297
Atomization energy at 0 K (kcal/mol): -1840.342707475
Atomization energy at 298.15 K (kcal/mol): -1852.757345531
Atomization enthalpy at 298.15 K (kcal/mol): -1864.019249554
Atomization free energy at 298.15 K (kcal/mol): -1704.6815367651