Molecule SMILES: CCC(C)C1(O)CC1C
Rotational constants A, B, C (GHz): 2.31717, 1.03987, 0.96971
Dipole moment mu (Debye): 1.2589
Isotropic polarizability alpha (Bohr^3): 89.05
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3226
Electronic spatial extent r2 (Bohr^2): 1457.8653
Zero-point vibrational energy (Hartree): 0.226145
Internal energy at 0 K (Hartree): -389.488589
Internal energy at 298.15 K (Hartree): -389.477355
Enthalpy at 298.15 K (Hartree): -389.476411
Free energy at 298.15 K (Hartree): -389.524441
Heat capacity at 298.15 K (cal/mol K): 42.075
Atomization energy at 0 K (kcal/mol): -2287.562724194
Atomization energy at 298.15 K (kcal/mol): -2302.7321267601
Atomization enthalpy at 298.15 K (kcal/mol): -2316.959010808
Atomization free energy at 298.15 K (kcal/mol): -2120.6923933691