Molecule SMILES: CCCC(C)C=O
Rotational constants A, B, C (GHz): 4.79971, 1.24702, 1.06121
Dipole moment mu (Debye): 2.8143
Isotropic polarizability alpha (Bohr^3): 68.84
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1136.6606
Zero-point vibrational energy (Hartree): 0.169183
Internal energy at 0 K (Hartree): -310.940345
Internal energy at 298.15 K (Hartree): -310.931255
Enthalpy at 298.15 K (Hartree): -310.930311
Free energy at 298.15 K (Hartree): -310.974739
Heat capacity at 298.15 K (cal/mol K): 31.221
Atomization energy at 0 K (kcal/mol): -1751.916021722
Atomization energy at 298.15 K (kcal/mol): -1763.0982321021
Atomization enthalpy at 298.15 K (kcal/mol): -1773.768395138
Atomization free energy at 298.15 K (kcal/mol): -1629.126943129