Molecule SMILES: c1c(coc1N)CO
Rotational constants A, B, C (GHz): 6.7843, 1.18949, 1.02904
Dipole moment mu (Debye): 3.0367
Isotropic polarizability alpha (Bohr^3): 64.42
HOMO energy (Hartree): -0.1872
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1087.2555
Zero-point vibrational energy (Hartree): 0.119483
Internal energy at 0 K (Hartree): -399.816144
Internal energy at 298.15 K (Hartree): -399.808325
Enthalpy at 298.15 K (Hartree): -399.807381
Free energy at 298.15 K (Hartree): -399.848369
Heat capacity at 298.15 K (cal/mol K): 28.748
Atomization energy at 0 K (kcal/mol): -1485.535941186
Atomization energy at 298.15 K (kcal/mol): -1493.9608770201
Atomization enthalpy at 298.15 K (kcal/mol): -1502.258428527
Atomization free energy at 298.15 K (kcal/mol): -1385.121951006