Molecule SMILES: CC(O)C1=C(N)OC=N1
Rotational constants A, B, C (GHz): 2.62857, 1.49198, 0.98577
Dipole moment mu (Debye): 2.1753
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.1978
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1163.3227
Zero-point vibrational energy (Hartree): 0.136469
Internal energy at 0 K (Hartree): -455.175529
Internal energy at 298.15 K (Hartree): -455.166857
Enthalpy at 298.15 K (Hartree): -455.165912
Free energy at 298.15 K (Hartree): -455.208931
Heat capacity at 298.15 K (cal/mol K): 32.609
Atomization energy at 0 K (kcal/mol): -1658.258420945
Atomization energy at 298.15 K (kcal/mol): -1667.9251970901
Atomization enthalpy at 298.15 K (kcal/mol): -1677.4074855891
Atomization free energy at 298.15 K (kcal/mol): -1542.4623026481