Molecule SMILES: NC(=O)C1C2C3CC1N23
Rotational constants A, B, C (GHz): 3.70878, 1.33416, 1.24636
Dipole moment mu (Debye): 3.0459
Isotropic polarizability alpha (Bohr^3): 71.17
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1037.5806
Zero-point vibrational energy (Hartree): 0.137653
Internal energy at 0 K (Hartree): -417.977895
Internal energy at 298.15 K (Hartree): -417.970131
Enthalpy at 298.15 K (Hartree): -417.969187
Free energy at 298.15 K (Hartree): -418.010949
Heat capacity at 298.15 K (cal/mol K): 29.29
Atomization energy at 0 K (kcal/mol): -1670.917160002
Atomization energy at 298.15 K (kcal/mol): -1681.154341828
Atomization enthalpy at 298.15 K (kcal/mol): -1690.637257836
Atomization free energy at 298.15 K (kcal/mol): -1555.158692245