Molecule SMILES: O=CC12CCC1OCO2
Rotational constants A, B, C (GHz): 2.77973, 1.55474, 1.29311
Dipole moment mu (Debye): 2.0995
Isotropic polarizability alpha (Bohr^3): 68.07
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1010.4481
Zero-point vibrational energy (Hartree): 0.135844
Internal energy at 0 K (Hartree): -458.959428
Internal energy at 298.15 K (Hartree): -458.951695
Enthalpy at 298.15 K (Hartree): -458.95075
Free energy at 298.15 K (Hartree): -458.992081
Heat capacity at 298.15 K (cal/mol K): 28.913
Atomization energy at 0 K (kcal/mol): -1683.5282083751
Atomization energy at 298.15 K (kcal/mol): -1693.78484298
Atomization enthalpy at 298.15 K (kcal/mol): -1703.2671314791
Atomization free energy at 298.15 K (kcal/mol): -1567.6222760031