Molecule SMILES: CC(=O)c1cn[nH]c1O
Rotational constants A, B, C (GHz): 2.84496, 1.53059, 1.00136
Dipole moment mu (Debye): 0.8541
Isotropic polarizability alpha (Bohr^3): 69.93
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.197
Electronic spatial extent r2 (Bohr^2): 1109.9976
Zero-point vibrational energy (Hartree): 0.113453
Internal energy at 0 K (Hartree): -454.00424
Internal energy at 298.15 K (Hartree): -453.996286
Enthalpy at 298.15 K (Hartree): -453.995342
Free energy at 298.15 K (Hartree): -454.037232
Heat capacity at 298.15 K (cal/mol K): 29.02
Atomization energy at 0 K (kcal/mol): -1551.1156517581
Atomization energy at 298.15 K (kcal/mol): -1559.4558738771
Atomization enthalpy at 298.15 K (kcal/mol): -1567.7527978751
Atomization free energy at 298.15 K (kcal/mol): -1448.4332165431