Molecule SMILES: CC1(C(=O)NCCN1)C
Rotational constants A, B, C (GHz): 2.2021, 1.6934, 1.23793
Dipole moment mu (Debye): 3.604
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 1112.0329
Zero-point vibrational energy (Hartree): 0.184178
Internal energy at 0 K (Hartree): -420.450148
Internal energy at 298.15 K (Hartree): -420.441084
Enthalpy at 298.15 K (Hartree): -420.440139
Free energy at 298.15 K (Hartree): -420.483463
Heat capacity at 298.15 K (cal/mol K): 35.215
Atomization energy at 0 K (kcal/mol): -1966.5749279511
Atomization energy at 298.15 K (kcal/mol): -1979.550559053
Atomization enthalpy at 298.15 K (kcal/mol): -1991.404831572
Atomization free energy at 298.15 K (kcal/mol): -1824.238316499