Molecule SMILES: CC(C)CCC=O
Rotational constants A, B, C (GHz): 6.35602, 1.06785, 0.97244
Dipole moment mu (Debye): 2.8513
Isotropic polarizability alpha (Bohr^3): 69.1
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1207.8775
Zero-point vibrational energy (Hartree): 0.169116
Internal energy at 0 K (Hartree): -310.940611
Internal energy at 298.15 K (Hartree): -310.931655
Enthalpy at 298.15 K (Hartree): -310.930711
Free energy at 298.15 K (Hartree): -310.974733
Heat capacity at 298.15 K (cal/mol K): 31.088
Atomization energy at 0 K (kcal/mol): -1752.082939116
Atomization energy at 298.15 K (kcal/mol): -1763.349235702
Atomization enthalpy at 298.15 K (kcal/mol): -1774.019398738
Atomization free energy at 298.15 K (kcal/mol): -1629.1231780751