Molecule SMILES: CC1(CC1)COC
Rotational constants A, B, C (GHz): 5.05097, 1.5881, 1.42318
Dipole moment mu (Debye): 0.93
Isotropic polarizability alpha (Bohr^3): 68.53
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3357
Electronic spatial extent r2 (Bohr^2): 942.7317
Zero-point vibrational energy (Hartree): 0.170126
Internal energy at 0 K (Hartree): -310.899323
Internal energy at 298.15 K (Hartree): -310.890945
Enthalpy at 298.15 K (Hartree): -310.890001
Free energy at 298.15 K (Hartree): -310.931903
Heat capacity at 298.15 K (cal/mol K): 30.222
Atomization energy at 0 K (kcal/mol): -1726.174347524
Atomization energy at 298.15 K (kcal/mol): -1737.803344312
Atomization enthalpy at 298.15 K (kcal/mol): -1748.473507348
Atomization free energy at 298.15 K (kcal/mol): -1602.246967605