Molecule SMILES: OCC1(CO)CC2CN12
Rotational constants A, B, C (GHz): 2.66762, 1.37684, 1.14538
Dipole moment mu (Debye): 2.0773
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0517
HOMO-LUMO gap (Hartree): 0.2877
Electronic spatial extent r2 (Bohr^2): 1138.0629
Zero-point vibrational energy (Hartree): 0.171068
Internal energy at 0 K (Hartree): -440.223675
Internal energy at 298.15 K (Hartree): -440.214842
Enthalpy at 298.15 K (Hartree): -440.213898
Free energy at 298.15 K (Hartree): -440.256894
Heat capacity at 298.15 K (cal/mol K): 34.106
Atomization energy at 0 K (kcal/mol): -1836.7320206891
Atomization energy at 298.15 K (kcal/mol): -1848.964053626
Atomization enthalpy at 298.15 K (kcal/mol): -1860.225957649
Atomization free energy at 298.15 K (kcal/mol): -1701.072732506