Molecule SMILES: c1c(onn1)CCC=O
Rotational constants A, B, C (GHz): 6.52927, 0.69426, 0.66145
Dipole moment mu (Debye): 2.2995
Isotropic polarizability alpha (Bohr^3): 69.43
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): -0.0493
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1590.2559
Zero-point vibrational energy (Hartree): 0.110974
Internal energy at 0 K (Hartree): -453.932547
Internal energy at 298.15 K (Hartree): -453.924144
Enthalpy at 298.15 K (Hartree): -453.9232
Free energy at 298.15 K (Hartree): -453.967578
Heat capacity at 298.15 K (cal/mol K): 28.633
Atomization energy at 0 K (kcal/mol): -1506.1276490211
Atomization energy at 298.15 K (kcal/mol): -1514.1861195991
Atomization enthalpy at 298.15 K (kcal/mol): -1522.4830435971
Atomization free energy at 298.15 K (kcal/mol): -1404.7247046571