Molecule SMILES: CC1CN(C)C(=O)CN1
Rotational constants A, B, C (GHz): 2.78851, 1.30315, 0.92987
Dipole moment mu (Debye): 3.7017
Isotropic polarizability alpha (Bohr^3): 80.02
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1290.0228
Zero-point vibrational energy (Hartree): 0.184134
Internal energy at 0 K (Hartree): -420.445668
Internal energy at 298.15 K (Hartree): -420.436363
Enthalpy at 298.15 K (Hartree): -420.435418
Free energy at 298.15 K (Hartree): -420.479684
Heat capacity at 298.15 K (cal/mol K): 34.588
Atomization energy at 0 K (kcal/mol): -1963.7636876311
Atomization energy at 298.15 K (kcal/mol): -1976.588089064
Atomization enthalpy at 298.15 K (kcal/mol): -1988.442361583
Atomization free energy at 298.15 K (kcal/mol): -1821.8669599881