Molecule SMILES: CC(O)C1=CC2CN2C1
Rotational constants A, B, C (GHz): 3.75292, 1.08101, 0.92355
Dipole moment mu (Debye): 2.0273
Isotropic polarizability alpha (Bohr^3): 80.82
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1305.859
Zero-point vibrational energy (Hartree): 0.171279
Internal energy at 0 K (Hartree): -403.126613
Internal energy at 298.15 K (Hartree): -403.118022
Enthalpy at 298.15 K (Hartree): -403.117077
Free energy at 298.15 K (Hartree): -403.159952
Heat capacity at 298.15 K (cal/mol K): 33.306
Atomization energy at 0 K (kcal/mol): -1912.5005948941
Atomization energy at 298.15 K (kcal/mol): -1924.885112518
Atomization enthalpy at 298.15 K (kcal/mol): -1936.146389032
Atomization free energy at 298.15 K (kcal/mol): -1777.172631463