Molecule SMILES: OCCCC12CN1CC2
Rotational constants A, B, C (GHz): 4.78755, 0.67624, 0.65145
Dipole moment mu (Debye): 1.1846
Isotropic polarizability alpha (Bohr^3): 82.77
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 1778.0673
Zero-point vibrational energy (Hartree): 0.194052
Internal energy at 0 K (Hartree): -404.299207
Internal energy at 298.15 K (Hartree): -404.289624
Enthalpy at 298.15 K (Hartree): -404.28868
Free energy at 298.15 K (Hartree): -404.334549
Heat capacity at 298.15 K (cal/mol K): 35.282
Atomization energy at 0 K (kcal/mol): -2020.4622633261
Atomization energy at 298.15 K (kcal/mol): -2034.00139751
Atomization enthalpy at 298.15 K (kcal/mol): -2046.449293543
Atomization free energy at 298.15 K (kcal/mol): -1873.02023865