Molecule SMILES: CC(O)C1=CNC=C1C
Rotational constants A, B, C (GHz): 2.4225, 1.39958, 0.94885
Dipole moment mu (Debye): 2.4055
Isotropic polarizability alpha (Bohr^3): 81.8
HOMO energy (Hartree): -0.2001
LUMO energy (Hartree): 0.0501
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1263.124
Zero-point vibrational energy (Hartree): 0.170897
Internal energy at 0 K (Hartree): -403.189215
Internal energy at 298.15 K (Hartree): -403.179714
Enthalpy at 298.15 K (Hartree): -403.17877
Free energy at 298.15 K (Hartree): -403.22352
Heat capacity at 298.15 K (cal/mol K): 35.848
Atomization energy at 0 K (kcal/mol): -1951.783913312
Atomization energy at 298.15 K (kcal/mol): -1963.597397746
Atomization enthalpy at 298.15 K (kcal/mol): -1974.859301769
Atomization free energy at 298.15 K (kcal/mol): -1817.062123575