Molecule SMILES: Cc1coc(c1OC)N
Rotational constants A, B, C (GHz): 1.98229, 1.79671, 0.99944
Dipole moment mu (Debye): 0.7229
Isotropic polarizability alpha (Bohr^3): 76.07
HOMO energy (Hartree): -0.1788
LUMO energy (Hartree): 0.0407
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1191.3611
Zero-point vibrational energy (Hartree): 0.146484
Internal energy at 0 K (Hartree): -439.098316
Internal energy at 298.15 K (Hartree): -439.088645
Enthalpy at 298.15 K (Hartree): -439.0877
Free energy at 298.15 K (Hartree): -439.133014
Heat capacity at 298.15 K (cal/mol K): 34.474
Atomization energy at 0 K (kcal/mol): -1758.410739872
Atomization energy at 298.15 K (kcal/mol): -1768.339814779
Atomization enthalpy at 298.15 K (kcal/mol): -1778.415099283
Atomization free energy at 298.15 K (kcal/mol): -1637.0504992721