Molecule SMILES: CCC1C2OCC12CC
Rotational constants A, B, C (GHz): 3.10561, 1.01783, 0.88586
Dipole moment mu (Debye): 1.794
Isotropic polarizability alpha (Bohr^3): 86.18
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 1456.443
Zero-point vibrational energy (Hartree): 0.204772
Internal energy at 0 K (Hartree): -388.255426
Internal energy at 298.15 K (Hartree): -388.245577
Enthalpy at 298.15 K (Hartree): -388.244633
Free energy at 298.15 K (Hartree): -388.290573
Heat capacity at 298.15 K (cal/mol K): 36.593
Atomization energy at 0 K (kcal/mol): -2141.5934631411
Atomization energy at 298.15 K (kcal/mol): -2155.8548601841
Atomization enthalpy at 298.15 K (kcal/mol): -2168.895752222
Atomization free energy at 298.15 K (kcal/mol): -1987.651700243