Molecule SMILES: CC1NC2CNC2C1=O
Rotational constants A, B, C (GHz): 2.41422, 1.6662, 1.32788
Dipole moment mu (Debye): 3.0604
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2101
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.1892
Electronic spatial extent r2 (Bohr^2): 1042.0935
Zero-point vibrational energy (Hartree): 0.160914
Internal energy at 0 K (Hartree): -419.194684
Internal energy at 298.15 K (Hartree): -419.186407
Enthalpy at 298.15 K (Hartree): -419.185463
Free energy at 298.15 K (Hartree): -419.228082
Heat capacity at 298.15 K (cal/mol K): 31.513
Atomization energy at 0 K (kcal/mol): -1806.611588689
Atomization energy at 298.15 K (kcal/mol): -1818.303963886
Atomization enthalpy at 298.15 K (kcal/mol): -1828.972871904
Atomization free energy at 298.15 K (kcal/mol): -1677.698022256