Molecule SMILES: CCC1CC2(CC2O)O1
Rotational constants A, B, C (GHz): 3.53873, 0.91724, 0.88361
Dipole moment mu (Debye): 1.244
Isotropic polarizability alpha (Bohr^3): 80.01
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 1445.1602
Zero-point vibrational energy (Hartree): 0.180559
Internal energy at 0 K (Hartree): -424.192983
Internal energy at 298.15 K (Hartree): -424.183432
Enthalpy at 298.15 K (Hartree): -424.182488
Free energy at 298.15 K (Hartree): -424.227822
Heat capacity at 298.15 K (cal/mol K): 35.808
Atomization energy at 0 K (kcal/mol): -1966.0766858051
Atomization energy at 298.15 K (kcal/mol): -1978.7473475331
Atomization enthalpy at 298.15 K (kcal/mol): -1990.602247561
Atomization free energy at 298.15 K (kcal/mol): -1825.0565882351