Molecule SMILES: C1CC12CNC(=O)N2
Rotational constants A, B, C (GHz): 4.78638, 1.60095, 1.35922
Dipole moment mu (Debye): 3.9575
Isotropic polarizability alpha (Bohr^3): 65.38
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 909.4727
Zero-point vibrational energy (Hartree): 0.13282
Internal energy at 0 K (Hartree): -379.955475
Internal energy at 298.15 K (Hartree): -379.948526
Enthalpy at 298.15 K (Hartree): -379.947582
Free energy at 298.15 K (Hartree): -379.986467
Heat capacity at 298.15 K (cal/mol K): 27.151
Atomization energy at 0 K (kcal/mol): -1560.69645917
Atomization energy at 298.15 K (kcal/mol): -1570.555880578
Atomization enthalpy at 298.15 K (kcal/mol): -1579.44642809
Atomization free energy at 298.15 K (kcal/mol): -1452.77118626