Molecule SMILES: CCCC(O)CC
Rotational constants A, B, C (GHz): 6.5984, 1.09387, 1.00053
Dipole moment mu (Debye): 1.3566
Isotropic polarizability alpha (Bohr^3): 71.48
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3334
Electronic spatial extent r2 (Bohr^2): 1244.8852
Zero-point vibrational energy (Hartree): 0.192945
Internal energy at 0 K (Hartree): -312.133269
Internal energy at 298.15 K (Hartree): -312.123814
Enthalpy at 298.15 K (Hartree): -312.12287
Free energy at 298.15 K (Hartree): -312.167204
Heat capacity at 298.15 K (cal/mol K): 33.722
Atomization energy at 0 K (kcal/mol): -1872.634948124
Atomization energy at 298.15 K (kcal/mol): -1885.365223207
Atomization enthalpy at 298.15 K (kcal/mol): -1897.221378253
Atomization free energy at 298.15 K (kcal/mol): -1736.1868811281