Molecule SMILES: CCC12CC(=NO)C1N2
Rotational constants A, B, C (GHz): 4.09202, 0.9197, 0.82536
Dipole moment mu (Debye): 1.2312
Isotropic polarizability alpha (Bohr^3): 81.47
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1426.5116
Zero-point vibrational energy (Hartree): 0.158435
Internal energy at 0 K (Hartree): -419.12846
Internal energy at 298.15 K (Hartree): -419.119414
Enthalpy at 298.15 K (Hartree): -419.11847
Free energy at 298.15 K (Hartree): -419.162483
Heat capacity at 298.15 K (cal/mol K): 33.907
Atomization energy at 0 K (kcal/mol): -1765.0554326731
Atomization energy at 298.15 K (kcal/mol): -1776.2652534491
Atomization enthalpy at 298.15 K (kcal/mol): -1786.9341614671
Atomization free energy at 298.15 K (kcal/mol): -1636.5340593651