Molecule SMILES: CC(O)C1=CNC(C)=C1
Rotational constants A, B, C (GHz): 3.80181, 0.98039, 0.80583
Dipole moment mu (Debye): 2.8472
Isotropic polarizability alpha (Bohr^3): 83.46
HOMO energy (Hartree): -0.1958
LUMO energy (Hartree): 0.044
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 1448.6491
Zero-point vibrational energy (Hartree): 0.170697
Internal energy at 0 K (Hartree): -403.193606
Internal energy at 298.15 K (Hartree): -403.183973
Enthalpy at 298.15 K (Hartree): -403.183029
Free energy at 298.15 K (Hartree): -403.228335
Heat capacity at 298.15 K (cal/mol K): 35.834
Atomization energy at 0 K (kcal/mol): -1954.539305331
Atomization energy at 298.15 K (kcal/mol): -1966.269958577
Atomization enthalpy at 298.15 K (kcal/mol): -1977.5318626
Atomization free energy at 298.15 K (kcal/mol): -1820.08357941