Molecule SMILES: CC1CN2C1CNC2=O
Rotational constants A, B, C (GHz): 2.56118, 1.63262, 1.33122
Dipole moment mu (Debye): 4.499
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.053
HOMO-LUMO gap (Hartree): 0.2849
Electronic spatial extent r2 (Bohr^2): 1035.2068
Zero-point vibrational energy (Hartree): 0.161958
Internal energy at 0 K (Hartree): -419.238741
Internal energy at 298.15 K (Hartree): -419.230602
Enthalpy at 298.15 K (Hartree): -419.229657
Free energy at 298.15 K (Hartree): -419.272076
Heat capacity at 298.15 K (cal/mol K): 30.658
Atomization energy at 0 K (kcal/mol): -1834.257752702
Atomization energy at 298.15 K (kcal/mol): -1846.036724141
Atomization enthalpy at 298.15 K (kcal/mol): -1856.70500465
Atomization free energy at 298.15 K (kcal/mol): -1705.3046532021