Molecule SMILES: O=C1CC=C2COC12
Rotational constants A, B, C (GHz): 3.68648, 2.19966, 1.49531
Dipole moment mu (Debye): 3.529
Isotropic polarizability alpha (Bohr^3): 64.15
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 804.75
Zero-point vibrational energy (Hartree): 0.107455
Internal energy at 0 K (Hartree): -382.510995
Internal energy at 298.15 K (Hartree): -382.504585
Enthalpy at 298.15 K (Hartree): -382.503641
Free energy at 298.15 K (Hartree): -382.541711
Heat capacity at 298.15 K (cal/mol K): 24.197
Atomization energy at 0 K (kcal/mol): -1442.998988603
Atomization energy at 298.15 K (kcal/mol): -1451.420159383
Atomization enthalpy at 298.15 K (kcal/mol): -1459.124714885
Atomization free energy at 298.15 K (kcal/mol): -1348.631675147