Molecule SMILES: O=C1OC2CCC1CC2
Rotational constants A, B, C (GHz): 2.45593, 1.69244, 1.67987
Dipole moment mu (Debye): 4.5625
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 954.078
Zero-point vibrational energy (Hartree): 0.163616
Internal energy at 0 K (Hartree): -423.095421
Internal energy at 298.15 K (Hartree): -423.088339
Enthalpy at 298.15 K (Hartree): -423.087395
Free energy at 298.15 K (Hartree): -423.126935
Heat capacity at 298.15 K (cal/mol K): 28.404
Atomization energy at 0 K (kcal/mol): -1905.198272661
Atomization energy at 298.15 K (kcal/mol): -1917.641148622
Atomization enthalpy at 298.15 K (kcal/mol): -1928.31005664
Atomization free energy at 298.15 K (kcal/mol): -1775.462669438