Molecule SMILES: CC12CCCC1OC=N2
Rotational constants A, B, C (GHz): 2.19742, 1.98642, 1.48986
Dipole moment mu (Debye): 1.5685
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 992.6982
Zero-point vibrational energy (Hartree): 0.173422
Internal energy at 0 K (Hartree): -403.194263
Internal energy at 298.15 K (Hartree): -403.186568
Enthalpy at 298.15 K (Hartree): -403.185623
Free energy at 298.15 K (Hartree): -403.226223
Heat capacity at 298.15 K (cal/mol K): 30.743
Atomization energy at 0 K (kcal/mol): -1954.951578744
Atomization energy at 298.15 K (kcal/mol): -1967.8983444321
Atomization enthalpy at 298.15 K (kcal/mol): -1979.159620946
Atomization free energy at 298.15 K (kcal/mol): -1818.7582804021