Molecule SMILES: O=C1CC2CC2CCO1
Rotational constants A, B, C (GHz): 2.69584, 1.5072, 1.05609
Dipole moment mu (Debye): 4.4438
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1136.2704
Zero-point vibrational energy (Hartree): 0.161253
Internal energy at 0 K (Hartree): -423.049036
Internal energy at 298.15 K (Hartree): -423.041152
Enthalpy at 298.15 K (Hartree): -423.040208
Free energy at 298.15 K (Hartree): -423.081815
Heat capacity at 298.15 K (cal/mol K): 30.453
Atomization energy at 0 K (kcal/mol): -1876.0912676961
Atomization energy at 298.15 K (kcal/mol): -1888.030881439
Atomization enthalpy at 298.15 K (kcal/mol): -1898.699789457
Atomization free energy at 298.15 K (kcal/mol): -1747.1494633581