Molecule SMILES: CC(O)C1=NNN=C1
Rotational constants A, B, C (GHz): 4.64035, 1.48825, 1.27872
Dipole moment mu (Debye): 1.4133
Isotropic polarizability alpha (Bohr^3): 61.9
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): -0.0113
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 946.1873
Zero-point vibrational energy (Hartree): 0.120366
Internal energy at 0 K (Hartree): -395.984097
Internal energy at 298.15 K (Hartree): -395.976476
Enthalpy at 298.15 K (Hartree): -395.975532
Free energy at 298.15 K (Hartree): -396.017358
Heat capacity at 298.15 K (cal/mol K): 27.197
Atomization energy at 0 K (kcal/mol): -1430.0528504241
Atomization energy at 298.15 K (kcal/mol): -1438.601405531
Atomization enthalpy at 298.15 K (kcal/mol): -1446.898957038
Atomization free energy at 298.15 K (kcal/mol): -1329.928769402