Molecule SMILES: C1CC2NC2CN=CO1
Rotational constants A, B, C (GHz): 2.47344, 1.7521, 1.14413
Dipole moment mu (Debye): 2.6781
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1070.9124
Zero-point vibrational energy (Hartree): 0.162151
Internal energy at 0 K (Hartree): -419.176869
Internal energy at 298.15 K (Hartree): -419.169235
Enthalpy at 298.15 K (Hartree): -419.168291
Free energy at 298.15 K (Hartree): -419.208799
Heat capacity at 298.15 K (cal/mol K): 30.116
Atomization energy at 0 K (kcal/mol): -1795.4325158541
Atomization energy at 298.15 K (kcal/mol): -1807.5283793381
Atomization enthalpy at 298.15 K (kcal/mol): -1818.197287356
Atomization free energy at 298.15 K (kcal/mol): -1665.597766209