Molecule SMILES: Cc1[nH]c(cn1)OC=O
Rotational constants A, B, C (GHz): 6.0339, 0.83928, 0.76179
Dipole moment mu (Debye): 3.3159
Isotropic polarizability alpha (Bohr^3): 71.05
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1431.4158
Zero-point vibrational energy (Hartree): 0.11241
Internal energy at 0 K (Hartree): -454.004637
Internal energy at 298.15 K (Hartree): -453.996184
Enthalpy at 298.15 K (Hartree): -453.99524
Free energy at 298.15 K (Hartree): -454.038681
Heat capacity at 298.15 K (cal/mol K): 29.553
Atomization energy at 0 K (kcal/mol): -1551.364772831
Atomization energy at 298.15 K (kcal/mol): -1559.3918679591
Atomization enthalpy at 298.15 K (kcal/mol): -1567.688791957
Atomization free energy at 298.15 K (kcal/mol): -1449.342477084