Molecule SMILES: NC(=O)C12CC3C1CN23
Rotational constants A, B, C (GHz): 3.0985, 1.52519, 1.34897
Dipole moment mu (Debye): 2.308
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 992.2332
Zero-point vibrational energy (Hartree): 0.137029
Internal energy at 0 K (Hartree): -417.940782
Internal energy at 298.15 K (Hartree): -417.933221
Enthalpy at 298.15 K (Hartree): -417.932277
Free energy at 298.15 K (Hartree): -417.973111
Heat capacity at 298.15 K (cal/mol K): 29.439
Atomization energy at 0 K (kcal/mol): -1647.6284184851
Atomization energy at 298.15 K (kcal/mol): -1657.992984638
Atomization enthalpy at 298.15 K (kcal/mol): -1667.475900646
Atomization free energy at 298.15 K (kcal/mol): -1531.415006703