Molecule SMILES: CC(O)C1=NC=C(N)N1
Rotational constants A, B, C (GHz): 4.04718, 0.95909, 0.89343
Dipole moment mu (Debye): 3.0557
Isotropic polarizability alpha (Bohr^3): 76
HOMO energy (Hartree): -0.2004
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1354.2011
Zero-point vibrational energy (Hartree): 0.14864
Internal energy at 0 K (Hartree): -435.301469
Internal energy at 298.15 K (Hartree): -435.292164
Enthalpy at 298.15 K (Hartree): -435.29122
Free energy at 298.15 K (Hartree): -435.33688
Heat capacity at 298.15 K (cal/mol K): 34.061
Atomization energy at 0 K (kcal/mol): -1725.01596591
Atomization energy at 298.15 K (kcal/mol): -1735.1740816021
Atomization enthalpy at 298.15 K (kcal/mol): -1745.249993615
Atomization free energy at 298.15 K (kcal/mol): -1603.742949061