Molecule SMILES: c1coc(c1N)O
Rotational constants A, B, C (GHz): 3.79505, 3.41067, 1.81011
Dipole moment mu (Debye): 0.5369
Isotropic polarizability alpha (Bohr^3): 52.28
HOMO energy (Hartree): -0.1856
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 646.3254
Zero-point vibrational energy (Hartree): 0.090801
Internal energy at 0 K (Hartree): -360.526636
Internal energy at 298.15 K (Hartree): -360.520161
Enthalpy at 298.15 K (Hartree): -360.519217
Free energy at 298.15 K (Hartree): -360.556668
Heat capacity at 298.15 K (cal/mol K): 23.893
Atomization energy at 0 K (kcal/mol): -1208.057736476
Atomization energy at 298.15 K (kcal/mol): -1214.659758665
Atomization enthalpy at 298.15 K (kcal/mol): -1221.178949666
Atomization free energy at 298.15 K (kcal/mol): -1128.765699236