Molecule SMILES: OC12CN(C1)CC21CN1
Rotational constants A, B, C (GHz): 2.60282, 1.855, 1.43027
Dipole moment mu (Debye): 2.4683
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0551
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 965.4804
Zero-point vibrational energy (Hartree): 0.161614
Internal energy at 0 K (Hartree): -419.138906
Internal energy at 298.15 K (Hartree): -419.131477
Enthalpy at 298.15 K (Hartree): -419.130533
Free energy at 298.15 K (Hartree): -419.17027
Heat capacity at 298.15 K (cal/mol K): 30.645
Atomization energy at 0 K (kcal/mol): -1771.6103916871
Atomization energy at 298.15 K (kcal/mol): -1783.834894516
Atomization enthalpy at 298.15 K (kcal/mol): -1794.503802534
Atomization free energy at 298.15 K (kcal/mol): -1641.420471948