Molecule SMILES: C1CC12CC(=NO)C2
Rotational constants A, B, C (GHz): 6.19719, 1.14855, 1.06447
Dipole moment mu (Debye): 0.8563
Isotropic polarizability alpha (Bohr^3): 73.19
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 1116.7774
Zero-point vibrational energy (Hartree): 0.141035
Internal energy at 0 K (Hartree): -363.794376
Internal energy at 298.15 K (Hartree): -363.786589
Enthalpy at 298.15 K (Hartree): -363.785645
Free energy at 298.15 K (Hartree): -363.826839
Heat capacity at 298.15 K (cal/mol K): 29.615
Atomization energy at 0 K (kcal/mol): -1608.209558123
Atomization energy at 298.15 K (kcal/mol): -1618.432307242
Atomization enthalpy at 298.15 K (kcal/mol): -1627.915850759
Atomization free energy at 298.15 K (kcal/mol): -1494.829976985