Molecule SMILES: C1CN1CC(=O)N
Rotational constants A, B, C (GHz): 6.43404, 1.58894, 1.44417
Dipole moment mu (Debye): 3.4827
Isotropic polarizability alpha (Bohr^3): 58.06
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 848.4204
Zero-point vibrational energy (Hartree): 0.125268
Internal energy at 0 K (Hartree): -341.836348
Internal energy at 298.15 K (Hartree): -341.828981
Enthalpy at 298.15 K (Hartree): -341.828037
Free energy at 298.15 K (Hartree): -341.868258
Heat capacity at 298.15 K (cal/mol K): 26.374
Atomization energy at 0 K (kcal/mol): -1389.791245475
Atomization energy at 298.15 K (kcal/mol): -1398.499187868
Atomization enthalpy at 298.15 K (kcal/mol): -1406.797366884
Atomization free energy at 298.15 K (kcal/mol): -1291.569144232