Molecule SMILES: CCC12CC1C1COC21
Rotational constants A, B, C (GHz): 3.252, 1.29467, 1.13976
Dipole moment mu (Debye): 1.7585
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 1176.7543
Zero-point vibrational energy (Hartree): 0.183051
Internal energy at 0 K (Hartree): -387.033724
Internal energy at 298.15 K (Hartree): -387.025516
Enthalpy at 298.15 K (Hartree): -387.024572
Free energy at 298.15 K (Hartree): -387.066514
Heat capacity at 298.15 K (cal/mol K): 32.328
Atomization energy at 0 K (kcal/mol): -2002.8160827371
Atomization energy at 298.15 K (kcal/mol): -2016.3301165611
Atomization enthalpy at 298.15 K (kcal/mol): -2028.185016589
Atomization free energy at 298.15 K (kcal/mol): -1860.7662428981