Molecule SMILES: CC(O)CC1=NNN=C1
Rotational constants A, B, C (GHz): 4.3992, 0.92429, 0.79492
Dipole moment mu (Debye): 1.8369
Isotropic polarizability alpha (Bohr^3): 73.51
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1416.9864
Zero-point vibrational energy (Hartree): 0.148859
Internal energy at 0 K (Hartree): -435.275202
Internal energy at 298.15 K (Hartree): -435.266435
Enthalpy at 298.15 K (Hartree): -435.265491
Free energy at 298.15 K (Hartree): -435.309546
Heat capacity at 298.15 K (cal/mol K): 31.99
Atomization energy at 0 K (kcal/mol): -1708.533187007
Atomization energy at 298.15 K (kcal/mol): -1719.028902541
Atomization enthalpy at 298.15 K (kcal/mol): -1729.104814554
Atomization free energy at 298.15 K (kcal/mol): -1586.590618055