Molecule SMILES: OC12CNC1C2NC=O
Rotational constants A, B, C (GHz): 2.60725, 1.43401, 1.15905
Dipole moment mu (Debye): 2.9392
Isotropic polarizability alpha (Bohr^3): 68.91
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1085.3405
Zero-point vibrational energy (Hartree): 0.136284
Internal energy at 0 K (Hartree): -455.10866
Internal energy at 298.15 K (Hartree): -455.1002
Enthalpy at 298.15 K (Hartree): -455.099256
Free energy at 298.15 K (Hartree): -455.142502
Heat capacity at 298.15 K (cal/mol K): 31.423
Atomization energy at 0 K (kcal/mol): -1616.297521624
Atomization energy at 298.15 K (kcal/mol): -1626.097329677
Atomization enthalpy at 298.15 K (kcal/mol): -1635.580245685
Atomization free energy at 298.15 K (kcal/mol): -1500.777507287