Molecule SMILES: Cn1cc(nc1)CC=O
Rotational constants A, B, C (GHz): 4.64195, 0.84361, 0.7793
Dipole moment mu (Debye): 5.2769
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1464.7251
Zero-point vibrational energy (Hartree): 0.135904
Internal energy at 0 K (Hartree): -418.055987
Internal energy at 298.15 K (Hartree): -418.047079
Enthalpy at 298.15 K (Hartree): -418.046135
Free energy at 298.15 K (Hartree): -418.091405
Heat capacity at 298.15 K (cal/mol K): 30.775
Atomization energy at 0 K (kcal/mol): -1719.92059283
Atomization energy at 298.15 K (kcal/mol): -1729.43990436
Atomization enthalpy at 298.15 K (kcal/mol): -1738.922820368
Atomization free energy at 298.15 K (kcal/mol): -1605.645556349