Molecule SMILES: CC1COCC1(C)C
Rotational constants A, B, C (GHz): 2.34225, 2.16912, 1.54952
Dipole moment mu (Debye): 1.6579
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 967.3841
Zero-point vibrational energy (Hartree): 0.200044
Internal energy at 0 K (Hartree): -350.221267
Internal energy at 298.15 K (Hartree): -350.212309
Enthalpy at 298.15 K (Hartree): -350.211365
Free energy at 298.15 K (Hartree): -350.254066
Heat capacity at 298.15 K (cal/mol K): 34.134
Atomization energy at 0 K (kcal/mol): -2024.006434158
Atomization energy at 298.15 K (kcal/mol): -2037.937761467
Atomization enthalpy at 298.15 K (kcal/mol): -2050.386285009
Atomization free energy at 298.15 K (kcal/mol): -1877.7183985331