Molecule SMILES: CN(C)c1c(cco1)N
Rotational constants A, B, C (GHz): 2.52844, 1.38958, 1.09336
Dipole moment mu (Debye): 1.1718
Isotropic polarizability alpha (Bohr^3): 79.97
HOMO energy (Hartree): -0.187
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1188.6847
Zero-point vibrational energy (Hartree): 0.159408
Internal energy at 0 K (Hartree): -419.215737
Internal energy at 298.15 K (Hartree): -419.206449
Enthalpy at 298.15 K (Hartree): -419.205505
Free energy at 298.15 K (Hartree): -419.249842
Heat capacity at 298.15 K (cal/mol K): 34.406
Atomization energy at 0 K (kcal/mol): -1819.822535666
Atomization energy at 298.15 K (kcal/mol): -1830.8804992641
Atomization enthalpy at 298.15 K (kcal/mol): -1841.549407282
Atomization free energy at 298.15 K (kcal/mol): -1691.352618096