Molecule SMILES: O=C1CC2CC3OC2C13
Rotational constants A, B, C (GHz): 3.30233, 1.66754, 1.47793
Dipole moment mu (Debye): 1.8973
Isotropic polarizability alpha (Bohr^3): 70.16
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 914.6396
Zero-point vibrational energy (Hartree): 0.138784
Internal energy at 0 K (Hartree): -421.82995
Internal energy at 298.15 K (Hartree): -421.823715
Enthalpy at 298.15 K (Hartree): -421.822771
Free energy at 298.15 K (Hartree): -421.860481
Heat capacity at 298.15 K (cal/mol K): 26.136
Atomization energy at 0 K (kcal/mol): -1738.9554508361
Atomization energy at 298.15 K (kcal/mol): -1750.152721432
Atomization enthalpy at 298.15 K (kcal/mol): -1759.63563744
Atomization free energy at 298.15 K (kcal/mol): -1621.973968038