Molecule SMILES: CC12CC1NC(=O)CN2
Rotational constants A, B, C (GHz): 3.43789, 1.30199, 1.10786
Dipole moment mu (Debye): 3.9645
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1136.6785
Zero-point vibrational energy (Hartree): 0.160941
Internal energy at 0 K (Hartree): -419.225395
Internal energy at 298.15 K (Hartree): -419.217172
Enthalpy at 298.15 K (Hartree): -419.216228
Free energy at 298.15 K (Hartree): -419.257852
Heat capacity at 298.15 K (cal/mol K): 32.491
Atomization energy at 0 K (kcal/mol): -1825.883017588
Atomization energy at 298.15 K (kcal/mol): -1837.6092782711
Atomization enthalpy at 298.15 K (kcal/mol): -1848.2781862891
Atomization free energy at 298.15 K (kcal/mol): -1696.3789651861