Molecule SMILES: CC1CCC2OC2C1O
Rotational constants A, B, C (GHz): 2.4757, 1.63082, 1.17009
Dipole moment mu (Debye): 2.4354
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3298
Electronic spatial extent r2 (Bohr^2): 1115.4761
Zero-point vibrational energy (Hartree): 0.183987
Internal energy at 0 K (Hartree): -424.22913
Internal energy at 298.15 K (Hartree): -424.220757
Enthalpy at 298.15 K (Hartree): -424.219813
Free energy at 298.15 K (Hartree): -424.261751
Heat capacity at 298.15 K (cal/mol K): 33.323
Atomization energy at 0 K (kcal/mol): -1988.7592536281
Atomization energy at 298.15 K (kcal/mol): -2002.1691209581
Atomization enthalpy at 298.15 K (kcal/mol): -2014.024020986
Atomization free energy at 298.15 K (kcal/mol): -1846.3473410961