Molecule SMILES: OCCCC12CN(C1)C2
Rotational constants A, B, C (GHz): 4.73954, 0.68803, 0.66901
Dipole moment mu (Debye): 3.0168
Isotropic polarizability alpha (Bohr^3): 83.06
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 1738.9664
Zero-point vibrational energy (Hartree): 0.19462
Internal energy at 0 K (Hartree): -404.263548
Internal energy at 298.15 K (Hartree): -404.254315
Enthalpy at 298.15 K (Hartree): -404.253371
Free energy at 298.15 K (Hartree): -404.29859
Heat capacity at 298.15 K (cal/mol K): 34.335
Atomization energy at 0 K (kcal/mol): -1998.0859198951
Atomization energy at 298.15 K (kcal/mol): -2011.8446822291
Atomization enthalpy at 298.15 K (kcal/mol): -2024.292578262
Atomization free energy at 298.15 K (kcal/mol): -1850.4556425191