Molecule SMILES: Cc1cn(c(n1)O)C=O
Rotational constants A, B, C (GHz): 3.97658, 1.2317, 0.94591
Dipole moment mu (Debye): 3.8229
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): -0.0521
HOMO-LUMO gap (Hartree): 0.1712
Electronic spatial extent r2 (Bohr^2): 1179.1041
Zero-point vibrational energy (Hartree): 0.113058
Internal energy at 0 K (Hartree): -454.016332
Internal energy at 298.15 K (Hartree): -454.008444
Enthalpy at 298.15 K (Hartree): -454.0075
Free energy at 298.15 K (Hartree): -454.048724
Heat capacity at 298.15 K (cal/mol K): 29.226
Atomization energy at 0 K (kcal/mol): -1558.703490586
Atomization energy at 298.15 K (kcal/mol): -1567.085128299
Atomization enthalpy at 298.15 K (kcal/mol): -1575.382052297
Atomization free energy at 298.15 K (kcal/mol): -1455.644549971