Molecule SMILES: NC(=O)C12CC3CC1N23
Rotational constants A, B, C (GHz): 3.74096, 1.35712, 1.20259
Dipole moment mu (Debye): 2.6426
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1049.8048
Zero-point vibrational energy (Hartree): 0.137895
Internal energy at 0 K (Hartree): -417.985837
Internal energy at 298.15 K (Hartree): -417.97836
Enthalpy at 298.15 K (Hartree): -417.977415
Free energy at 298.15 K (Hartree): -418.018
Heat capacity at 298.15 K (cal/mol K): 29.261
Atomization energy at 0 K (kcal/mol): -1675.90083648
Atomization energy at 298.15 K (kcal/mol): -1686.318113389
Atomization enthalpy at 298.15 K (kcal/mol): -1695.800401888
Atomization free energy at 298.15 K (kcal/mol): -1559.583258204