Molecule SMILES: CC1(CC1)OCC1CN1
Rotational constants A, B, C (GHz): 3.13174, 1.00543, 0.91515
Dipole moment mu (Debye): 1.8176
Isotropic polarizability alpha (Bohr^3): 82.56
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1397.8028
Zero-point vibrational energy (Hartree): 0.193061
Internal energy at 0 K (Hartree): -404.294576
Internal energy at 298.15 K (Hartree): -404.284967
Enthalpy at 298.15 K (Hartree): -404.284022
Free energy at 298.15 K (Hartree): -404.329727
Heat capacity at 298.15 K (cal/mol K): 36.149
Atomization energy at 0 K (kcal/mol): -2017.5562691471
Atomization energy at 298.15 K (kcal/mol): -2031.079088097
Atomization enthalpy at 298.15 K (kcal/mol): -2043.526356621
Atomization free energy at 298.15 K (kcal/mol): -1869.994390252