Molecule SMILES: CC1C2CCC(=N)OC12
Rotational constants A, B, C (GHz): 2.74705, 1.43144, 1.21099
Dipole moment mu (Debye): 3.195
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1117.7995
Zero-point vibrational energy (Hartree): 0.172808
Internal energy at 0 K (Hartree): -403.157884
Internal energy at 298.15 K (Hartree): -403.149669
Enthalpy at 298.15 K (Hartree): -403.148724
Free energy at 298.15 K (Hartree): -403.190822
Heat capacity at 298.15 K (cal/mol K): 31.955
Atomization energy at 0 K (kcal/mol): -1932.1234288331
Atomization energy at 298.15 K (kcal/mol): -1944.7438898411
Atomization enthalpy at 298.15 K (kcal/mol): -1956.005166355
Atomization free energy at 298.15 K (kcal/mol): -1796.5438342931