Molecule SMILES: CC1NC11C2NC2C1=O
Rotational constants A, B, C (GHz): 2.60631, 1.56573, 1.152
Dipole moment mu (Debye): 2.5664
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1083.9652
Zero-point vibrational energy (Hartree): 0.135624
Internal energy at 0 K (Hartree): -417.946602
Internal energy at 298.15 K (Hartree): -417.938432
Enthalpy at 298.15 K (Hartree): -417.937488
Free energy at 298.15 K (Hartree): -417.979444
Heat capacity at 298.15 K (cal/mol K): 30.669
Atomization energy at 0 K (kcal/mol): -1651.280520865
Atomization energy at 298.15 K (kcal/mol): -1661.262934037
Atomization enthalpy at 298.15 K (kcal/mol): -1670.745850045
Atomization free energy at 298.15 K (kcal/mol): -1535.3890212