Molecule SMILES: CC1COCC2(C)CC12
Rotational constants A, B, C (GHz): 2.46628, 1.49126, 1.09273
Dipole moment mu (Debye): 1.188
Isotropic polarizability alpha (Bohr^3): 85.26
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 1216.726
Zero-point vibrational energy (Hartree): 0.206694
Internal energy at 0 K (Hartree): -388.291682
Internal energy at 298.15 K (Hartree): -388.282722
Enthalpy at 298.15 K (Hartree): -388.281778
Free energy at 298.15 K (Hartree): -388.324732
Heat capacity at 298.15 K (cal/mol K): 35.436
Atomization energy at 0 K (kcal/mol): -2164.344429445
Atomization energy at 298.15 K (kcal/mol): -2179.163681989
Atomization enthalpy at 298.15 K (kcal/mol): -2192.204574027
Atomization free energy at 298.15 K (kcal/mol): -2009.086780174