Molecule SMILES: O=C1C2CN(C2)C1C#N
Rotational constants A, B, C (GHz): 2.70208, 1.69797, 1.27874
Dipole moment mu (Debye): 5.0923
Isotropic polarizability alpha (Bohr^3): 69.42
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0408
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 971.7747
Zero-point vibrational energy (Hartree): 0.114474
Internal energy at 0 K (Hartree): -416.789883
Internal energy at 298.15 K (Hartree): -416.782905
Enthalpy at 298.15 K (Hartree): -416.78196
Free energy at 298.15 K (Hartree): -416.821478
Heat capacity at 298.15 K (cal/mol K): 26.821
Atomization energy at 0 K (kcal/mol): -1553.280557808
Atomization energy at 298.15 K (kcal/mol): -1562.23385622
Atomization enthalpy at 298.15 K (kcal/mol): -1570.530152709
Atomization free energy at 298.15 K (kcal/mol): -1449.977516192