Molecule SMILES: CCC1OC1C1(O)CC1
Rotational constants A, B, C (GHz): 3.45374, 0.98371, 0.92855
Dipole moment mu (Debye): 1.4174
Isotropic polarizability alpha (Bohr^3): 79.79
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3244
Electronic spatial extent r2 (Bohr^2): 1389.4785
Zero-point vibrational energy (Hartree): 0.180658
Internal energy at 0 K (Hartree): -424.194604
Internal energy at 298.15 K (Hartree): -424.185059
Enthalpy at 298.15 K (Hartree): -424.184114
Free energy at 298.15 K (Hartree): -424.22919
Heat capacity at 298.15 K (cal/mol K): 36.123
Atomization energy at 0 K (kcal/mol): -1967.0938778941
Atomization energy at 298.15 K (kcal/mol): -1979.7683046761
Atomization enthalpy at 298.15 K (kcal/mol): -1991.6225771951
Atomization free energy at 298.15 K (kcal/mol): -1825.915020547