Molecule SMILES: O=C1CC(=CN1)C1CN1
Rotational constants A, B, C (GHz): 4.35312, 0.97804, 0.85181
Dipole moment mu (Debye): 2.2793
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1321.3196
Zero-point vibrational energy (Hartree): 0.137434
Internal energy at 0 K (Hartree): -418.024874
Internal energy at 298.15 K (Hartree): -418.01684
Enthalpy at 298.15 K (Hartree): -418.015896
Free energy at 298.15 K (Hartree): -418.058067
Heat capacity at 298.15 K (cal/mol K): 30.185
Atomization energy at 0 K (kcal/mol): -1700.3969053131
Atomization energy at 298.15 K (kcal/mol): -1710.464659709
Atomization enthalpy at 298.15 K (kcal/mol): -1719.947575717
Atomization free energy at 298.15 K (kcal/mol): -1584.725661307