Molecule SMILES: CC12CCC(C1)OC=N2
Rotational constants A, B, C (GHz): 2.62283, 1.84447, 1.4909
Dipole moment mu (Debye): 2.0272
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 975.4381
Zero-point vibrational energy (Hartree): 0.173987
Internal energy at 0 K (Hartree): -403.18637
Internal energy at 298.15 K (Hartree): -403.178965
Enthalpy at 298.15 K (Hartree): -403.17802
Free energy at 298.15 K (Hartree): -403.21772
Heat capacity at 298.15 K (cal/mol K): 30.465
Atomization energy at 0 K (kcal/mol): -1949.9986502071
Atomization energy at 298.15 K (kcal/mol): -1963.1273935051
Atomization enthalpy at 298.15 K (kcal/mol): -1974.388670019
Atomization free energy at 298.15 K (kcal/mol): -1813.4225713751