Molecule SMILES: CC(O)C1=NNC=N1
Rotational constants A, B, C (GHz): 4.58491, 1.58641, 1.28105
Dipole moment mu (Debye): 4.1326
Isotropic polarizability alpha (Bohr^3): 61.88
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 930.6951
Zero-point vibrational energy (Hartree): 0.12013
Internal energy at 0 K (Hartree): -396.006493
Internal energy at 298.15 K (Hartree): -395.998722
Enthalpy at 298.15 K (Hartree): -395.997778
Free energy at 298.15 K (Hartree): -396.039675
Heat capacity at 298.15 K (cal/mol K): 27.381
Atomization energy at 0 K (kcal/mol): -1444.106541988
Atomization energy at 298.15 K (kcal/mol): -1452.560970745
Atomization enthalpy at 298.15 K (kcal/mol): -1460.858522252
Atomization free energy at 298.15 K (kcal/mol): -1343.932887755