Molecule SMILES: CC(CO)C1=NNN=C1
Rotational constants A, B, C (GHz): 3.86125, 0.97345, 0.84348
Dipole moment mu (Debye): 1.2889
Isotropic polarizability alpha (Bohr^3): 73.03
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1353.3798
Zero-point vibrational energy (Hartree): 0.148973
Internal energy at 0 K (Hartree): -435.268914
Internal energy at 298.15 K (Hartree): -435.259947
Enthalpy at 298.15 K (Hartree): -435.259003
Free energy at 298.15 K (Hartree): -435.304012
Heat capacity at 298.15 K (cal/mol K): 32.037
Atomization energy at 0 K (kcal/mol): -1704.587410415
Atomization energy at 298.15 K (kcal/mol): -1714.957624149
Atomization enthalpy at 298.15 K (kcal/mol): -1725.033536162
Atomization free energy at 298.15 K (kcal/mol): -1583.117983249