Molecule SMILES: CCC1COC11CC1C
Rotational constants A, B, C (GHz): 2.39377, 1.16692, 0.95541
Dipole moment mu (Debye): 1.7271
Isotropic polarizability alpha (Bohr^3): 86.14
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.2942
Electronic spatial extent r2 (Bohr^2): 1387.2858
Zero-point vibrational energy (Hartree): 0.204282
Internal energy at 0 K (Hartree): -388.266058
Internal energy at 298.15 K (Hartree): -388.256127
Enthalpy at 298.15 K (Hartree): -388.255183
Free energy at 298.15 K (Hartree): -388.301138
Heat capacity at 298.15 K (cal/mol K): 36.951
Atomization energy at 0 K (kcal/mol): -2148.265138829
Atomization energy at 298.15 K (kcal/mol): -2162.4750801341
Atomization enthalpy at 298.15 K (kcal/mol): -2175.515972172
Atomization free energy at 298.15 K (kcal/mol): -1994.281332828