Molecule SMILES: O=C1C2CC3OCC2C13
Rotational constants A, B, C (GHz): 3.74854, 1.53536, 1.47461
Dipole moment mu (Debye): 2.0996
Isotropic polarizability alpha (Bohr^3): 70.78
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 922.5623
Zero-point vibrational energy (Hartree): 0.139281
Internal energy at 0 K (Hartree): -421.830499
Internal energy at 298.15 K (Hartree): -421.824232
Enthalpy at 298.15 K (Hartree): -421.823288
Free energy at 298.15 K (Hartree): -421.860998
Heat capacity at 298.15 K (cal/mol K): 26.005
Atomization energy at 0 K (kcal/mol): -1739.299953277
Atomization energy at 298.15 K (kcal/mol): -1750.4771435851
Atomization enthalpy at 298.15 K (kcal/mol): -1759.960059593
Atomization free energy at 298.15 K (kcal/mol): -1622.2983901911