Molecule SMILES: CC1CC2CN2C1CO
Rotational constants A, B, C (GHz): 2.32134, 1.48602, 1.10998
Dipole moment mu (Debye): 2.8533
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 1186.3717
Zero-point vibrational energy (Hartree): 0.195768
Internal energy at 0 K (Hartree): -404.326866
Internal energy at 298.15 K (Hartree): -404.318041
Enthalpy at 298.15 K (Hartree): -404.317097
Free energy at 298.15 K (Hartree): -404.360047
Heat capacity at 298.15 K (cal/mol K): 34.523
Atomization energy at 0 K (kcal/mol): -2037.818534757
Atomization energy at 298.15 K (kcal/mol): -2051.8333207631
Atomization enthalpy at 298.15 K (kcal/mol): -2064.281216796
Atomization free energy at 298.15 K (kcal/mol): -1889.0204631321