Molecule SMILES: OCC1CC2C(C#N)N12
Rotational constants A, B, C (GHz): 2.20953, 1.5299, 1.16874
Dipole moment mu (Debye): 3.5408
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1094.5331
Zero-point vibrational energy (Hartree): 0.136377
Internal energy at 0 K (Hartree): -417.958805
Internal energy at 298.15 K (Hartree): -417.950433
Enthalpy at 298.15 K (Hartree): -417.949489
Free energy at 298.15 K (Hartree): -417.992076
Heat capacity at 298.15 K (cal/mol K): 31.003
Atomization energy at 0 K (kcal/mol): -1658.9380131921
Atomization energy at 298.15 K (kcal/mol): -1668.793669546
Atomization enthalpy at 298.15 K (kcal/mol): -1678.276585554
Atomization free energy at 298.15 K (kcal/mol): -1543.3157148881