Molecule SMILES: CCC1C2CC(=NO)C12
Rotational constants A, B, C (GHz): 2.59101, 1.1462, 0.95175
Dipole moment mu (Debye): 1.1735
Isotropic polarizability alpha (Bohr^3): 83.61
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1324.0754
Zero-point vibrational energy (Hartree): 0.17
Internal energy at 0 K (Hartree): -403.081405
Internal energy at 298.15 K (Hartree): -403.072312
Enthalpy at 298.15 K (Hartree): -403.071367
Free energy at 298.15 K (Hartree): -403.115582
Heat capacity at 298.15 K (cal/mol K): 34.419
Atomization energy at 0 K (kcal/mol): -1884.1321680221
Atomization energy at 298.15 K (kcal/mol): -1896.2016761281
Atomization enthalpy at 298.15 K (kcal/mol): -1907.462952642
Atomization free energy at 298.15 K (kcal/mol): -1749.3300571331