Molecule SMILES: CCn1cc[nH]c1=O
Rotational constants A, B, C (GHz): 3.40831, 1.89817, 1.33369
Dipole moment mu (Debye): 3.445
Isotropic polarizability alpha (Bohr^3): 66.31
HOMO energy (Hartree): -0.1896
LUMO energy (Hartree): 0.0406
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 923.5031
Zero-point vibrational energy (Hartree): 0.131805
Internal energy at 0 K (Hartree): -379.984466
Internal energy at 298.15 K (Hartree): -379.976692
Enthalpy at 298.15 K (Hartree): -379.975748
Free energy at 298.15 K (Hartree): -380.017267
Heat capacity at 298.15 K (cal/mol K): 28.359
Atomization energy at 0 K (kcal/mol): -1578.888572589
Atomization energy at 298.15 K (kcal/mol): -1588.230299072
Atomization enthalpy at 298.15 K (kcal/mol): -1597.120846584
Atomization free energy at 298.15 K (kcal/mol): -1472.09846346