Molecule SMILES: O=C(CC1CN1)C1CN1
Rotational constants A, B, C (GHz): 4.97826, 0.75379, 0.73641
Dipole moment mu (Debye): 2.7335
Isotropic polarizability alpha (Bohr^3): 77.0
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1580.0856
Zero-point vibrational energy (Hartree): 0.159536
Internal energy at 0 K (Hartree): -419.166521
Internal energy at 298.15 K (Hartree): -419.157518
Enthalpy at 298.15 K (Hartree): -419.156573
Free energy at 298.15 K (Hartree): -419.201808
Heat capacity at 298.15 K (cal/mol K): 32.28
Atomization energy at 0 K (kcal/mol): -1788.939052722
Atomization energy at 298.15 K (kcal/mol): -1800.175856385
Atomization enthalpy at 298.15 K (kcal/mol): -1810.844136894
Atomization free energy at 298.15 K (kcal/mol): -1661.2108507901