Molecule SMILES: CCN(C)c1ncco1
Rotational constants A, B, C (GHz): 3.16586, 1.25764, 0.9815
Dipole moment mu (Debye): 1.8126
Isotropic polarizability alpha (Bohr^3): 79.11
HOMO energy (Hartree): -0.1904
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1240.2958
Zero-point vibrational energy (Hartree): 0.159817
Internal energy at 0 K (Hartree): -419.237824
Internal energy at 298.15 K (Hartree): -419.2287
Enthalpy at 298.15 K (Hartree): -419.227756
Free energy at 298.15 K (Hartree): -419.272274
Heat capacity at 298.15 K (cal/mol K): 32.783
Atomization energy at 0 K (kcal/mol): -1833.682326949
Atomization energy at 298.15 K (kcal/mol): -1844.843202023
Atomization enthalpy at 298.15 K (kcal/mol): -1855.512110041
Atomization free energy at 298.15 K (kcal/mol): -1705.428899984