Molecule SMILES: CCC1(O)C2CCC12O
Rotational constants A, B, C (GHz): 2.36027, 1.47955, 1.12341
Dipole moment mu (Debye): 2.1466
Isotropic polarizability alpha (Bohr^3): 78.39
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1180.0084
Zero-point vibrational energy (Hartree): 0.180924
Internal energy at 0 K (Hartree): -424.195054
Internal energy at 298.15 K (Hartree): -424.185639
Enthalpy at 298.15 K (Hartree): -424.184695
Free energy at 298.15 K (Hartree): -424.22868
Heat capacity at 298.15 K (cal/mol K): 36.644
Atomization energy at 0 K (kcal/mol): -1967.3762569441
Atomization energy at 298.15 K (kcal/mol): -1980.132259896
Atomization enthalpy at 298.15 K (kcal/mol): -1991.987159924
Atomization free energy at 298.15 K (kcal/mol): -1825.594990957