Molecule SMILES: c1c(oc(n1)N)C=O
Rotational constants A, B, C (GHz): 5.34552, 1.50208, 1.17326
Dipole moment mu (Debye): 3.5915
Isotropic polarizability alpha (Bohr^3): 63.56
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0514
HOMO-LUMO gap (Hartree): 0.1787
Electronic spatial extent r2 (Bohr^2): 929.8588
Zero-point vibrational energy (Hartree): 0.08497
Internal energy at 0 K (Hartree): -414.708497
Internal energy at 298.15 K (Hartree): -414.701732
Enthalpy at 298.15 K (Hartree): -414.700788
Free energy at 298.15 K (Hartree): -414.739526
Heat capacity at 298.15 K (cal/mol K): 24.579
Atomization energy at 0 K (kcal/mol): -1269.724928433
Atomization energy at 298.15 K (kcal/mol): -1276.144973012
Atomization enthalpy at 298.15 K (kcal/mol): -1282.663536504
Atomization free energy at 298.15 K (kcal/mol): -1188.308773228