Molecule SMILES: CN(C)c1noc(=O)o1
Rotational constants A, B, C (GHz): 4.05695, 1.15762, 0.91473
Dipole moment mu (Debye): 5.754
Isotropic polarizability alpha (Bohr^3): 65.13
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1217.1682
Zero-point vibrational energy (Hartree): 0.111726
Internal energy at 0 K (Hartree): -491.095623
Internal energy at 298.15 K (Hartree): -491.087052
Enthalpy at 298.15 K (Hartree): -491.086108
Free energy at 298.15 K (Hartree): -491.129365
Heat capacity at 298.15 K (cal/mol K): 29.76
Atomization energy at 0 K (kcal/mol): -1471.783453942
Atomization energy at 298.15 K (kcal/mol): -1479.735875499
Atomization enthalpy at 298.15 K (kcal/mol): -1488.0327994971
Atomization free energy at 298.15 K (kcal/mol): -1369.315626805