Molecule SMILES: O=C1C2OC1C1CCC21
Rotational constants A, B, C (GHz): 2.69814, 1.83338, 1.58073
Dipole moment mu (Debye): 2.7694
Isotropic polarizability alpha (Bohr^3): 70.22
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 908.6629
Zero-point vibrational energy (Hartree): 0.137687
Internal energy at 0 K (Hartree): -421.796346
Internal energy at 298.15 K (Hartree): -421.789612
Enthalpy at 298.15 K (Hartree): -421.788668
Free energy at 298.15 K (Hartree): -421.827495
Heat capacity at 298.15 K (cal/mol K): 27.103
Atomization energy at 0 K (kcal/mol): -1717.8686384001
Atomization energy at 298.15 K (kcal/mol): -1728.752782005
Atomization enthalpy at 298.15 K (kcal/mol): -1738.235698013
Atomization free energy at 298.15 K (kcal/mol): -1601.274956164