Molecule SMILES: c1coc(c1CO)N
Rotational constants A, B, C (GHz): 3.56829, 1.84857, 1.27817
Dipole moment mu (Debye): 1.5707
Isotropic polarizability alpha (Bohr^3): 64.04
HOMO energy (Hartree): -0.1829
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 912.3303
Zero-point vibrational energy (Hartree): 0.120148
Internal energy at 0 K (Hartree): -399.818967
Internal energy at 298.15 K (Hartree): -399.8115
Enthalpy at 298.15 K (Hartree): -399.810556
Free energy at 298.15 K (Hartree): -399.8506
Heat capacity at 298.15 K (cal/mol K): 28.205
Atomization energy at 0 K (kcal/mol): -1487.307399093
Atomization energy at 298.15 K (kcal/mol): -1495.953218095
Atomization enthalpy at 298.15 K (kcal/mol): -1504.250769602
Atomization free energy at 298.15 K (kcal/mol): -1386.521923585