Molecule SMILES: c1[nH]c(=O)nc(n1)O
Rotational constants A, B, C (GHz): 4.11396, 2.06274, 1.37388
Dipole moment mu (Debye): 3.0562
Isotropic polarizability alpha (Bohr^3): 54.46
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): -0.0559
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 793.4682
Zero-point vibrational energy (Hartree): 0.075559
Internal energy at 0 K (Hartree): -430.80226
Internal energy at 298.15 K (Hartree): -430.796394
Enthalpy at 298.15 K (Hartree): -430.795449
Free energy at 298.15 K (Hartree): -430.832457
Heat capacity at 298.15 K (cal/mol K): 21.818
Atomization energy at 0 K (kcal/mol): -1179.957883456
Atomization energy at 298.15 K (kcal/mol): -1186.052878373
Atomization enthalpy at 298.15 K (kcal/mol): -1191.977818351
Atomization free energy at 298.15 K (kcal/mol): -1104.39701473