Molecule SMILES: CC1COC2(C)CCC12
Rotational constants A, B, C (GHz): 2.58752, 1.47691, 1.23073
Dipole moment mu (Debye): 1.3444
Isotropic polarizability alpha (Bohr^3): 84.5
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 1161.1778
Zero-point vibrational energy (Hartree): 0.20636
Internal energy at 0 K (Hartree): -388.301846
Internal energy at 298.15 K (Hartree): -388.292948
Enthalpy at 298.15 K (Hartree): -388.292004
Free energy at 298.15 K (Hartree): -388.334991
Heat capacity at 298.15 K (cal/mol K): 35.166
Atomization energy at 0 K (kcal/mol): -2170.7224309211
Atomization energy at 298.15 K (kcal/mol): -2185.5805890231
Atomization enthalpy at 298.15 K (kcal/mol): -2198.621481061
Atomization free energy at 298.15 K (kcal/mol): -2015.524395005