Molecule SMILES: CCC1CCC(C)OC1
Rotational constants A, B, C (GHz): 3.13148, 0.98282, 0.87393
Dipole moment mu (Debye): 1.2923
Isotropic polarizability alpha (Bohr^3): 88.63
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 1490.0481
Zero-point vibrational energy (Hartree): 0.230184
Internal energy at 0 K (Hartree): -389.513898
Internal energy at 298.15 K (Hartree): -389.504195
Enthalpy at 298.15 K (Hartree): -389.503251
Free energy at 298.15 K (Hartree): -389.548178
Heat capacity at 298.15 K (cal/mol K): 37.602
Atomization energy at 0 K (kcal/mol): -2303.444349475
Atomization energy at 298.15 K (kcal/mol): -2319.5744683201
Atomization enthalpy at 298.15 K (kcal/mol): -2333.801352368
Atomization free energy at 298.15 K (kcal/mol): -2135.5875745021