Molecule SMILES: CCC1OCC11CC1C
Rotational constants A, B, C (GHz): 2.46865, 1.15572, 0.96276
Dipole moment mu (Debye): 1.7575
Isotropic polarizability alpha (Bohr^3): 86.37
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 1380.5611
Zero-point vibrational energy (Hartree): 0.204477
Internal energy at 0 K (Hartree): -388.267164
Internal energy at 298.15 K (Hartree): -388.257281
Enthalpy at 298.15 K (Hartree): -388.256337
Free energy at 298.15 K (Hartree): -388.302072
Heat capacity at 298.15 K (cal/mol K): 36.78
Atomization energy at 0 K (kcal/mol): -2148.959163783
Atomization energy at 298.15 K (kcal/mol): -2163.19922552
Atomization enthalpy at 298.15 K (kcal/mol): -2176.240117558
Atomization free energy at 298.15 K (kcal/mol): -1994.867426234