Molecule SMILES: CC12CCC(=NO)C1N2
Rotational constants A, B, C (GHz): 3.83353, 1.08296, 0.97092
Dipole moment mu (Debye): 1.6889
Isotropic polarizability alpha (Bohr^3): 80.46
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 1260.1803
Zero-point vibrational energy (Hartree): 0.15981
Internal energy at 0 K (Hartree): -419.165568
Internal energy at 298.15 K (Hartree): -419.157056
Enthalpy at 298.15 K (Hartree): -419.156112
Free energy at 298.15 K (Hartree): -419.198432
Heat capacity at 298.15 K (cal/mol K): 33.046
Atomization energy at 0 K (kcal/mol): -1788.341036645
Atomization energy at 298.15 K (kcal/mol): -1799.8859472271
Atomization enthalpy at 298.15 K (kcal/mol): -1810.5548552451
Atomization free energy at 298.15 K (kcal/mol): -1659.0923804061