Molecule SMILES: CN(C)c1coc(n1)N
Rotational constants A, B, C (GHz): 3.98777, 1.09491, 0.87684
Dipole moment mu (Debye): 1.4771
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.1755
LUMO energy (Hartree): 0.0424
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1313.738
Zero-point vibrational energy (Hartree): 0.148062
Internal energy at 0 K (Hartree): -435.29178
Internal energy at 298.15 K (Hartree): -435.282632
Enthalpy at 298.15 K (Hartree): -435.281688
Free energy at 298.15 K (Hartree): -435.325484
Heat capacity at 298.15 K (cal/mol K): 33.748
Atomization energy at 0 K (kcal/mol): -1718.9360312091
Atomization energy at 298.15 K (kcal/mol): -1729.192665814
Atomization enthalpy at 298.15 K (kcal/mol): -1739.268577827
Atomization free energy at 298.15 K (kcal/mol): -1596.591856497