Molecule SMILES: CC1C2C3CC1OC23
Rotational constants A, B, C (GHz): 3.63519, 2.19485, 2.13354
Dipole moment mu (Debye): 1.4676
Isotropic polarizability alpha (Bohr^3): 68.93
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.093
HOMO-LUMO gap (Hartree): 0.3205
Electronic spatial extent r2 (Bohr^2): 759.8585
Zero-point vibrational energy (Hartree): 0.156832
Internal energy at 0 K (Hartree): -347.80555
Internal energy at 298.15 K (Hartree): -347.799402
Enthalpy at 298.15 K (Hartree): -347.798458
Free energy at 298.15 K (Hartree): -347.835425
Heat capacity at 298.15 K (cal/mol K): 25.699
Atomization energy at 0 K (kcal/mol): -1763.825515033
Atomization energy at 298.15 K (kcal/mol): -1775.9659316561
Atomization enthalpy at 298.15 K (kcal/mol): -1786.042471178
Atomization free energy at 298.15 K (kcal/mol): -1642.444566636