Molecule SMILES: c1c(coc1N)CC=O
Rotational constants A, B, C (GHz): 4.89619, 0.81077, 0.75571
Dipole moment mu (Debye): 4.2637
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.193
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.1759
Electronic spatial extent r2 (Bohr^2): 1465.7108
Zero-point vibrational energy (Hartree): 0.123439
Internal energy at 0 K (Hartree): -437.919072
Internal energy at 298.15 K (Hartree): -437.910268
Enthalpy at 298.15 K (Hartree): -437.909324
Free energy at 298.15 K (Hartree): -437.954041
Heat capacity at 298.15 K (cal/mol K): 31.398
Atomization energy at 0 K (kcal/mol): -1646.2761365901
Atomization energy at 298.15 K (kcal/mol): -1654.972156312
Atomization enthalpy at 298.15 K (kcal/mol): -1663.862076315
Atomization free energy at 298.15 K (kcal/mol): -1538.4569127011