Molecule SMILES: CCCC(CO)C1CC1
Rotational constants A, B, C (GHz): 2.16244, 0.97088, 0.70807
Dipole moment mu (Debye): 1.7329
Isotropic polarizability alpha (Bohr^3): 89.17
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0866
HOMO-LUMO gap (Hartree): 0.3388
Electronic spatial extent r2 (Bohr^2): 1685.8726
Zero-point vibrational energy (Hartree): 0.227999
Internal energy at 0 K (Hartree): -389.480107
Internal energy at 298.15 K (Hartree): -389.469228
Enthalpy at 298.15 K (Hartree): -389.468284
Free energy at 298.15 K (Hartree): -389.51644
Heat capacity at 298.15 K (cal/mol K): 40.069
Atomization energy at 0 K (kcal/mol): -2282.240192856
Atomization energy at 298.15 K (kcal/mol): -2297.6323611171
Atomization enthalpy at 298.15 K (kcal/mol): -2311.859245165
Atomization free energy at 298.15 K (kcal/mol): -2115.67169386