Molecule SMILES: CCC(O)C1=CC=CN1
Rotational constants A, B, C (GHz): 4.01389, 0.97649, 0.81209
Dipole moment mu (Debye): 0.7952
Isotropic polarizability alpha (Bohr^3): 82.35
HOMO energy (Hartree): -0.2004
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1432.3644
Zero-point vibrational energy (Hartree): 0.171895
Internal energy at 0 K (Hartree): -403.190149
Internal energy at 298.15 K (Hartree): -403.181015
Enthalpy at 298.15 K (Hartree): -403.180071
Free energy at 298.15 K (Hartree): -403.2244
Heat capacity at 298.15 K (cal/mol K): 34.435
Atomization energy at 0 K (kcal/mol): -1952.3700067181
Atomization energy at 298.15 K (kcal/mol): -1964.413786955
Atomization enthalpy at 298.15 K (kcal/mol): -1975.675690978
Atomization free energy at 298.15 K (kcal/mol): -1817.614331495