Molecule SMILES: Cc1c(c[nH]c1N)C=O
Rotational constants A, B, C (GHz): 3.18798, 1.20683, 0.88436
Dipole moment mu (Debye): 4.8004
Isotropic polarizability alpha (Bohr^3): 79.29
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.1883
Electronic spatial extent r2 (Bohr^2): 1262.3522
Zero-point vibrational energy (Hartree): 0.136317
Internal energy at 0 K (Hartree): -418.061711
Internal energy at 298.15 K (Hartree): -418.052518
Enthalpy at 298.15 K (Hartree): -418.051574
Free energy at 298.15 K (Hartree): -418.09596
Heat capacity at 298.15 K (cal/mol K): 32.885
Atomization energy at 0 K (kcal/mol): -1723.512454346
Atomization energy at 298.15 K (kcal/mol): -1732.8529258111
Atomization enthalpy at 298.15 K (kcal/mol): -1742.335841819
Atomization free energy at 298.15 K (kcal/mol): -1608.503859844