Molecule SMILES: CC12C3C(CN13)C2=NO
Rotational constants A, B, C (GHz): 2.74785, 1.58002, 1.15237
Dipole moment mu (Debye): 1.0577
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 1070.9369
Zero-point vibrational energy (Hartree): 0.135415
Internal energy at 0 K (Hartree): -417.895772
Internal energy at 298.15 K (Hartree): -417.887801
Enthalpy at 298.15 K (Hartree): -417.886857
Free energy at 298.15 K (Hartree): -417.928055
Heat capacity at 298.15 K (cal/mol K): 30.741
Atomization energy at 0 K (kcal/mol): -1619.3842383951
Atomization energy at 298.15 K (kcal/mol): -1629.4915258581
Atomization enthalpy at 298.15 K (kcal/mol): -1638.9744418661
Atomization free energy at 298.15 K (kcal/mol): -1503.141961199