Molecule SMILES: CC(CO)N1N=CC=N1
Rotational constants A, B, C (GHz): 3.87258, 0.98934, 0.96485
Dipole moment mu (Debye): 1.4046
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1285.4042
Zero-point vibrational energy (Hartree): 0.148633
Internal energy at 0 K (Hartree): -435.268646
Internal energy at 298.15 K (Hartree): -435.259742
Enthalpy at 298.15 K (Hartree): -435.258798
Free energy at 298.15 K (Hartree): -435.303327
Heat capacity at 298.15 K (cal/mol K): 31.636
Atomization energy at 0 K (kcal/mol): -1704.419238003
Atomization energy at 298.15 K (kcal/mol): -1714.828984804
Atomization enthalpy at 298.15 K (kcal/mol): -1724.904896817
Atomization free energy at 298.15 K (kcal/mol): -1582.6881395841