Molecule SMILES: CCCC(O)C1(C)CC1
Rotational constants A, B, C (GHz): 2.86096, 0.823, 0.78994
Dipole moment mu (Debye): 1.4199
Isotropic polarizability alpha (Bohr^3): 89.24
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3281
Electronic spatial extent r2 (Bohr^2): 1666.4796
Zero-point vibrational energy (Hartree): 0.226691
Internal energy at 0 K (Hartree): -389.487965
Internal energy at 298.15 K (Hartree): -389.476803
Enthalpy at 298.15 K (Hartree): -389.475859
Free energy at 298.15 K (Hartree): -389.524398
Heat capacity at 298.15 K (cal/mol K): 41.328
Atomization energy at 0 K (kcal/mol): -2287.171158578
Atomization energy at 298.15 K (kcal/mol): -2302.3857417921
Atomization enthalpy at 298.15 K (kcal/mol): -2316.61262584
Atomization free energy at 298.15 K (kcal/mol): -2120.6654104821