Molecule SMILES: CC12CC1C=CC2=NO
Rotational constants A, B, C (GHz): 2.68774, 1.51018, 1.10068
Dipole moment mu (Debye): 1.0376
Isotropic polarizability alpha (Bohr^3): 83.27
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.1859
Electronic spatial extent r2 (Bohr^2): 1121.0692
Zero-point vibrational energy (Hartree): 0.147625
Internal energy at 0 K (Hartree): -401.915033
Internal energy at 298.15 K (Hartree): -401.906781
Enthalpy at 298.15 K (Hartree): -401.905837
Free energy at 298.15 K (Hartree): -401.947457
Heat capacity at 298.15 K (cal/mol K): 32.241
Atomization energy at 0 K (kcal/mol): -1780.0748605881
Atomization energy at 298.15 K (kcal/mol): -1790.8949982751
Atomization enthalpy at 298.15 K (kcal/mol): -1800.970910288
Atomization free energy at 298.15 K (kcal/mol): -1657.5436881941