Molecule SMILES: OC(CNCC#N)C#N
Rotational constants A, B, C (GHz): 5.84416, 0.61003, 0.57046
Dipole moment mu (Debye): 2.968
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.2858
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1801.1793
Zero-point vibrational energy (Hartree): 0.123797
Internal energy at 0 K (Hartree): -434.065516
Internal energy at 298.15 K (Hartree): -434.055979
Enthalpy at 298.15 K (Hartree): -434.055035
Free energy at 298.15 K (Hartree): -434.101216
Heat capacity at 298.15 K (cal/mol K): 32.747
Atomization energy at 0 K (kcal/mol): -1577.295954747
Atomization energy at 298.15 K (kcal/mol): -1585.531382863
Atomization enthalpy at 298.15 K (kcal/mol): -1594.421302866
Atomization free energy at 298.15 K (kcal/mol): -1469.5752497711