Molecule SMILES: c1coc(c1O)N
Rotational constants A, B, C (GHz): 3.80501, 3.40231, 1.80937
Dipole moment mu (Debye): 0.8686
Isotropic polarizability alpha (Bohr^3): 52.74
HOMO energy (Hartree): -0.1809
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 645.8036
Zero-point vibrational energy (Hartree): 0.090579
Internal energy at 0 K (Hartree): -360.52561
Internal energy at 298.15 K (Hartree): -360.519011
Enthalpy at 298.15 K (Hartree): -360.518067
Free energy at 298.15 K (Hartree): -360.555895
Heat capacity at 298.15 K (cal/mol K): 24.081
Atomization energy at 0 K (kcal/mol): -1207.413912242
Atomization energy at 298.15 K (kcal/mol): -1213.938123315
Atomization enthalpy at 298.15 K (kcal/mol): -1220.457314316
Atomization free energy at 298.15 K (kcal/mol): -1128.280634779