Molecule SMILES: O=C1C2CCC1C1OC21
Rotational constants A, B, C (GHz): 2.37213, 2.07311, 1.693
Dipole moment mu (Debye): 4.0423
Isotropic polarizability alpha (Bohr^3): 69.65
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 881.2255
Zero-point vibrational energy (Hartree): 0.138582
Internal energy at 0 K (Hartree): -421.831579
Internal energy at 298.15 K (Hartree): -421.825013
Enthalpy at 298.15 K (Hartree): -421.824068
Free energy at 298.15 K (Hartree): -421.862324
Heat capacity at 298.15 K (cal/mol K): 26.875
Atomization energy at 0 K (kcal/mol): -1739.977662997
Atomization energy at 298.15 K (kcal/mol): -1750.967228114
Atomization enthalpy at 298.15 K (kcal/mol): -1760.449516613
Atomization free energy at 298.15 K (kcal/mol): -1623.130467125