Molecule SMILES: CCC12OC1CCC2C
Rotational constants A, B, C (GHz): 2.15605, 1.49191, 1.17917
Dipole moment mu (Debye): 1.796
Isotropic polarizability alpha (Bohr^3): 84.38
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3302
Electronic spatial extent r2 (Bohr^2): 1214.5324
Zero-point vibrational energy (Hartree): 0.205976
Internal energy at 0 K (Hartree): -388.305685
Internal energy at 298.15 K (Hartree): -388.296397
Enthalpy at 298.15 K (Hartree): -388.295453
Free energy at 298.15 K (Hartree): -388.339513
Heat capacity at 298.15 K (cal/mol K): 35.864
Atomization energy at 0 K (kcal/mol): -2173.131437972
Atomization energy at 298.15 K (kcal/mol): -2187.744867564
Atomization enthalpy at 298.15 K (kcal/mol): -2200.785759602
Atomization free energy at 298.15 K (kcal/mol): -2018.361990703