Molecule SMILES: CC12CN1CCCOC2
Rotational constants A, B, C (GHz): 2.38214, 1.64941, 1.22619
Dipole moment mu (Debye): 1.4112
Isotropic polarizability alpha (Bohr^3): 82.31
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1119.2735
Zero-point vibrational energy (Hartree): 0.195902
Internal energy at 0 K (Hartree): -404.326715
Internal energy at 298.15 K (Hartree): -404.318409
Enthalpy at 298.15 K (Hartree): -404.317464
Free energy at 298.15 K (Hartree): -404.358936
Heat capacity at 298.15 K (cal/mol K): 33.564
Atomization energy at 0 K (kcal/mol): -2037.723780898
Atomization energy at 298.15 K (kcal/mol): -2052.064244075
Atomization enthalpy at 298.15 K (kcal/mol): -2064.511512599
Atomization free energy at 298.15 K (kcal/mol): -1888.3233006331