Molecule SMILES: CN(C)c1[nH]c(=O)[nH]n1
Rotational constants A, B, C (GHz): 4.06503, 1.10392, 0.88768
Dipole moment mu (Debye): 4.2947
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.1975
LUMO energy (Hartree): 0.0449
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1275.2456
Zero-point vibrational energy (Hartree): 0.136672
Internal energy at 0 K (Hartree): -451.361319
Internal energy at 298.15 K (Hartree): -451.352063
Enthalpy at 298.15 K (Hartree): -451.351119
Free energy at 298.15 K (Hartree): -451.39599
Heat capacity at 298.15 K (cal/mol K): 32.665
Atomization energy at 0 K (kcal/mol): -1613.968208216
Atomization energy at 298.15 K (kcal/mol): -1623.267891596
Atomization enthalpy at 298.15 K (kcal/mol): -1632.750807604
Atomization free energy at 298.15 K (kcal/mol): -1498.608208674