Molecule SMILES: Cc1coc(n1)N(C)C
Rotational constants A, B, C (GHz): 3.85157, 1.11225, 0.88017
Dipole moment mu (Debye): 1.4583
Isotropic polarizability alpha (Bohr^3): 81.0
HOMO energy (Hartree): -0.1885
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1346.585
Zero-point vibrational energy (Hartree): 0.158788
Internal energy at 0 K (Hartree): -419.245045
Internal energy at 298.15 K (Hartree): -419.235453
Enthalpy at 298.15 K (Hartree): -419.234509
Free energy at 298.15 K (Hartree): -419.279682
Heat capacity at 298.15 K (cal/mol K): 33.98
Atomization energy at 0 K (kcal/mol): -1838.213569438
Atomization energy at 298.15 K (kcal/mol): -1849.0807703
Atomization enthalpy at 298.15 K (kcal/mol): -1859.749678318
Atomization free energy at 298.15 K (kcal/mol): -1710.077486656