Molecule SMILES: NCC1(COC1=O)C#N
Rotational constants A, B, C (GHz): 1.98331, 1.59035, 1.3025
Dipole moment mu (Debye): 5.076
Isotropic polarizability alpha (Bohr^3): 65.64
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 1047.9704
Zero-point vibrational energy (Hartree): 0.112884
Internal energy at 0 K (Hartree): -453.964139
Internal energy at 298.15 K (Hartree): -453.955505
Enthalpy at 298.15 K (Hartree): -453.95456
Free energy at 298.15 K (Hartree): -453.997703
Heat capacity at 298.15 K (cal/mol K): 30.565
Atomization energy at 0 K (kcal/mol): -1525.951913349
Atomization energy at 298.15 K (kcal/mol): -1533.865429348
Atomization enthalpy at 298.15 K (kcal/mol): -1542.161725837
Atomization free energy at 298.15 K (kcal/mol): -1423.628413282