Molecule SMILES: COC12CCC1OC2=O
Rotational constants A, B, C (GHz): 2.28151, 1.78021, 1.24518
Dipole moment mu (Debye): 3.5565
Isotropic polarizability alpha (Bohr^3): 67.94
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 1040.1166
Zero-point vibrational energy (Hartree): 0.135179
Internal energy at 0 K (Hartree): -458.959019
Internal energy at 298.15 K (Hartree): -458.950721
Enthalpy at 298.15 K (Hartree): -458.949777
Free energy at 298.15 K (Hartree): -458.992171
Heat capacity at 298.15 K (cal/mol K): 30.326
Atomization energy at 0 K (kcal/mol): -1683.2715571941
Atomization energy at 298.15 K (kcal/mol): -1693.173649214
Atomization enthalpy at 298.15 K (kcal/mol): -1702.656565222
Atomization free energy at 298.15 K (kcal/mol): -1567.6787518131