Molecule SMILES: c1[nH]c(c(n1)N)C=O
Rotational constants A, B, C (GHz): 3.63795, 1.90523, 1.25159
Dipole moment mu (Debye): 1.9591
Isotropic polarizability alpha (Bohr^3): 66.13
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): -0.0399
HOMO-LUMO gap (Hartree): 0.1724
Electronic spatial extent r2 (Bohr^2): 886.0735
Zero-point vibrational energy (Hartree): 0.097888
Internal energy at 0 K (Hartree): -394.839986
Internal energy at 298.15 K (Hartree): -394.833076
Enthalpy at 298.15 K (Hartree): -394.832132
Free energy at 298.15 K (Hartree): -394.871036
Heat capacity at 298.15 K (cal/mol K): 25.606
Atomization energy at 0 K (kcal/mol): -1339.964520839
Atomization energy at 298.15 K (kcal/mol): -1347.182129357
Atomization enthalpy at 298.15 K (kcal/mol): -1354.293688854
Atomization free energy at 298.15 K (kcal/mol): -1251.82397919