Molecule SMILES: c1c(oc(c1O)N)C=O
Rotational constants A, B, C (GHz): 3.62034, 1.13214, 0.86468
Dipole moment mu (Debye): 5.0246
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.1999
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.1578
Electronic spatial extent r2 (Bohr^2): 1236.0337
Zero-point vibrational energy (Hartree): 0.100018
Internal energy at 0 K (Hartree): -473.856238
Internal energy at 298.15 K (Hartree): -473.847729
Enthalpy at 298.15 K (Hartree): -473.846785
Free energy at 298.15 K (Hartree): -473.889464
Heat capacity at 298.15 K (cal/mol K): 30.71
Atomization energy at 0 K (kcal/mol): -1470.5140032351
Atomization energy at 298.15 K (kcal/mol): -1477.6174051151
Atomization enthalpy at 298.15 K (kcal/mol): -1485.321333108
Atomization free energy at 298.15 K (kcal/mol): -1374.715969259