Molecule SMILES: CC12CC1C1OCC21O
Rotational constants A, B, C (GHz): 2.49503, 1.86489, 1.36278
Dipole moment mu (Debye): 0.9739
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 998.0148
Zero-point vibrational energy (Hartree): 0.158445
Internal energy at 0 K (Hartree): -422.964625
Internal energy at 298.15 K (Hartree): -422.956549
Enthalpy at 298.15 K (Hartree): -422.955605
Free energy at 298.15 K (Hartree): -422.996556
Heat capacity at 298.15 K (cal/mol K): 32.409
Atomization energy at 0 K (kcal/mol): -1823.1226054971
Atomization energy at 298.15 K (kcal/mol): -1834.9417375121
Atomization enthalpy at 298.15 K (kcal/mol): -1845.61064553
Atomization free energy at 298.15 K (kcal/mol): -1693.6486735271