Molecule SMILES: CCC1COC2(C)CC12
Rotational constants A, B, C (GHz): 3.80055, 1.03209, 0.92444
Dipole moment mu (Debye): 1.3638
Isotropic polarizability alpha (Bohr^3): 85.39
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0854
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 1389.6845
Zero-point vibrational energy (Hartree): 0.205669
Internal energy at 0 K (Hartree): -388.29329
Internal energy at 298.15 K (Hartree): -388.283978
Enthalpy at 298.15 K (Hartree): -388.283034
Free energy at 298.15 K (Hartree): -388.327062
Heat capacity at 298.15 K (cal/mol K): 36.036
Atomization energy at 0 K (kcal/mol): -2165.3534639171
Atomization energy at 298.15 K (kcal/mol): -2179.951833293
Atomization enthalpy at 298.15 K (kcal/mol): -2192.992725331
Atomization free energy at 298.15 K (kcal/mol): -2010.5488761441