Molecule SMILES: Cc1coc(c1NC)N
Rotational constants A, B, C (GHz): 1.92126, 1.77615, 0.98589
Dipole moment mu (Debye): 1.5341
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.1763
LUMO energy (Hartree): 0.0451
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1222.4922
Zero-point vibrational energy (Hartree): 0.159314
Internal energy at 0 K (Hartree): -419.225186
Internal energy at 298.15 K (Hartree): -419.215513
Enthalpy at 298.15 K (Hartree): -419.214569
Free energy at 298.15 K (Hartree): -419.25972
Heat capacity at 298.15 K (cal/mol K): 35.282
Atomization energy at 0 K (kcal/mol): -1825.751868207
Atomization energy at 298.15 K (kcal/mol): -1836.56824084
Atomization enthalpy at 298.15 K (kcal/mol): -1847.237148858
Atomization free energy at 298.15 K (kcal/mol): -1697.551151998