Molecule SMILES: CC(O)C1=CC=CN1
Rotational constants A, B, C (GHz): 4.41354, 1.5396, 1.18905
Dipole moment mu (Debye): 0.7508
Isotropic polarizability alpha (Bohr^3): 70.9
HOMO energy (Hartree): -0.2006
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1001.3511
Zero-point vibrational energy (Hartree): 0.143467
Internal energy at 0 K (Hartree): -363.901528
Internal energy at 298.15 K (Hartree): -363.893756
Enthalpy at 298.15 K (Hartree): -363.892812
Free energy at 298.15 K (Hartree): -363.933737
Heat capacity at 298.15 K (cal/mol K): 29.544
Atomization energy at 0 K (kcal/mol): -1675.448402491
Atomization energy at 298.15 K (kcal/mol): -1685.680564245
Atomization enthalpy at 298.15 K (kcal/mol): -1695.164107762
Atomization free energy at 298.15 K (kcal/mol): -1561.909434067