Molecule SMILES: CN(CC1(C)CN1)C=O
Rotational constants A, B, C (GHz): 3.4155, 0.93953, 0.86961
Dipole moment mu (Debye): 3.6118
Isotropic polarizability alpha (Bohr^3): 80.81
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1408.2315
Zero-point vibrational energy (Hartree): 0.181716
Internal energy at 0 K (Hartree): -420.407202
Internal energy at 298.15 K (Hartree): -420.397208
Enthalpy at 298.15 K (Hartree): -420.396264
Free energy at 298.15 K (Hartree): -420.442497
Heat capacity at 298.15 K (cal/mol K): 36.198
Atomization energy at 0 K (kcal/mol): -1939.625926437
Atomization energy at 298.15 K (kcal/mol): -1952.017974169
Atomization enthalpy at 298.15 K (kcal/mol): -1963.872874197
Atomization free energy at 298.15 K (kcal/mol): -1798.531782805