Molecule SMILES: CN(C)c1n[nH]c(=O)o1
Rotational constants A, B, C (GHz): 4.00114, 1.15399, 0.91031
Dipole moment mu (Debye): 3.9357
Isotropic polarizability alpha (Bohr^3): 68.8
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1235.4237
Zero-point vibrational energy (Hartree): 0.124324
Internal energy at 0 K (Hartree): -471.239376
Internal energy at 298.15 K (Hartree): -471.2304
Enthalpy at 298.15 K (Hartree): -471.229456
Free energy at 298.15 K (Hartree): -471.273465
Heat capacity at 298.15 K (cal/mol K): 31.28
Atomization energy at 0 K (kcal/mol): -1549.718816724
Atomization energy at 298.15 K (kcal/mol): -1558.30564988
Atomization enthalpy at 298.15 K (kcal/mol): -1567.1955698831
Atomization free energy at 298.15 K (kcal/mol): -1440.731171077