Molecule SMILES: CC1C(C2CC2O)N1C
Rotational constants A, B, C (GHz): 2.72504, 1.06227, 0.92633
Dipole moment mu (Debye): 2.1691
Isotropic polarizability alpha (Bohr^3): 83.64
HOMO energy (Hartree): -0.2053
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 1383.9393
Zero-point vibrational energy (Hartree): 0.192252
Internal energy at 0 K (Hartree): -404.292421
Internal energy at 298.15 K (Hartree): -404.282205
Enthalpy at 298.15 K (Hartree): -404.281261
Free energy at 298.15 K (Hartree): -404.32833
Heat capacity at 298.15 K (cal/mol K): 37.591
Atomization energy at 0 K (kcal/mol): -2016.2039872521
Atomization energy at 298.15 K (kcal/mol): -2029.3459082391
Atomization enthalpy at 298.15 K (kcal/mol): -2041.793804272
Atomization free energy at 298.15 K (kcal/mol): -1869.1177601791