Molecule SMILES: OCC1(NC1C=O)C#N
Rotational constants A, B, C (GHz): 2.39427, 1.14165, 0.91675
Dipole moment mu (Debye): 3.0377
Isotropic polarizability alpha (Bohr^3): 68.66
HOMO energy (Hartree): -0.2766
LUMO energy (Hartree): -0.0621
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1259.0416
Zero-point vibrational energy (Hartree): 0.11092
Internal energy at 0 K (Hartree): -453.923743
Internal energy at 298.15 K (Hartree): -453.914643
Enthalpy at 298.15 K (Hartree): -453.913699
Free energy at 298.15 K (Hartree): -453.958477
Heat capacity at 298.15 K (cal/mol K): 31.682
Atomization energy at 0 K (kcal/mol): -1500.603059785
Atomization energy at 298.15 K (kcal/mol): -1508.2241565901
Atomization enthalpy at 298.15 K (kcal/mol): -1516.521080588
Atomization free energy at 298.15 K (kcal/mol): -1399.0137452481