Molecule SMILES: CC1CC(C)=CC1=NO
Rotational constants A, B, C (GHz): 2.21249, 1.33201, 0.87899
Dipole moment mu (Debye): 1.681
Isotropic polarizability alpha (Bohr^3): 89.15
HOMO energy (Hartree): -0.2113
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.1919
Electronic spatial extent r2 (Bohr^2): 1353.389
Zero-point vibrational energy (Hartree): 0.169897
Internal energy at 0 K (Hartree): -403.143308
Internal energy at 298.15 K (Hartree): -403.133773
Enthalpy at 298.15 K (Hartree): -403.132829
Free energy at 298.15 K (Hartree): -403.178
Heat capacity at 298.15 K (cal/mol K): 35.405
Atomization energy at 0 K (kcal/mol): -1922.9768576491
Atomization energy at 298.15 K (kcal/mol): -1934.7690067771
Atomization enthalpy at 298.15 K (kcal/mol): -1946.0309108
Atomization free energy at 298.15 K (kcal/mol): -1788.4979138951