Molecule SMILES: CC1CC2(CC12)OC=N
Rotational constants A, B, C (GHz): 5.13188, 0.86587, 0.82431
Dipole moment mu (Debye): 3.254
Isotropic polarizability alpha (Bohr^3): 82.19
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1455.6381
Zero-point vibrational energy (Hartree): 0.170114
Internal energy at 0 K (Hartree): -403.117179
Internal energy at 298.15 K (Hartree): -403.108147
Enthalpy at 298.15 K (Hartree): -403.107203
Free energy at 298.15 K (Hartree): -403.151407
Heat capacity at 298.15 K (cal/mol K): 33.702
Atomization energy at 0 K (kcal/mol): -1906.5806749881
Atomization energy at 298.15 K (kcal/mol): -1918.6884611431
Atomization enthalpy at 298.15 K (kcal/mol): -1929.950365166
Atomization free energy at 298.15 K (kcal/mol): -1771.8105670581