Molecule SMILES: OC1CNC(C=O)=NC1
Rotational constants A, B, C (GHz): 4.41821, 1.00548, 0.84339
Dipole moment mu (Debye): 2.3069
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0608
HOMO-LUMO gap (Hartree): 0.1705
Electronic spatial extent r2 (Bohr^2): 1303.675
Zero-point vibrational energy (Hartree): 0.136697
Internal energy at 0 K (Hartree): -455.166376
Internal energy at 298.15 K (Hartree): -455.15776
Enthalpy at 298.15 K (Hartree): -455.156816
Free energy at 298.15 K (Hartree): -455.199984
Heat capacity at 298.15 K (cal/mol K): 31.48
Atomization energy at 0 K (kcal/mol): -1652.5148310681
Atomization energy at 298.15 K (kcal/mol): -1662.2167477171
Atomization enthalpy at 298.15 K (kcal/mol): -1671.699663725
Atomization free energy at 298.15 K (kcal/mol): -1536.847979625