Molecule SMILES: c1coc(=O)c(c1N)O
Rotational constants A, B, C (GHz): 2.40846, 1.90142, 1.06335
Dipole moment mu (Debye): 4.8227
Isotropic polarizability alpha (Bohr^3): 70.27
HOMO energy (Hartree): -0.1986
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.1679
Electronic spatial extent r2 (Bohr^2): 1033.55
Zero-point vibrational energy (Hartree): 0.102132
Internal energy at 0 K (Hartree): -473.890119
Internal energy at 298.15 K (Hartree): -473.882538
Enthalpy at 298.15 K (Hartree): -473.881594
Free energy at 298.15 K (Hartree): -473.921852
Heat capacity at 298.15 K (cal/mol K): 29.507
Atomization energy at 0 K (kcal/mol): -1491.7746356641
Atomization energy at 298.15 K (kcal/mol): -1499.4603658961
Atomization enthalpy at 298.15 K (kcal/mol): -1507.1642938891
Atomization free energy at 298.15 K (kcal/mol): -1395.039730751