Molecule SMILES: C(C1CC1)C1CC2OC12
Rotational constants A, B, C (GHz): 4.765, 0.82672, 0.79426
Dipole moment mu (Debye): 1.7599
Isotropic polarizability alpha (Bohr^3): 82.3
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0911
HOMO-LUMO gap (Hartree): 0.3386
Electronic spatial extent r2 (Bohr^2): 1508.0132
Zero-point vibrational energy (Hartree): 0.182672
Internal energy at 0 K (Hartree): -387.035342
Internal energy at 298.15 K (Hartree): -387.02691
Enthalpy at 298.15 K (Hartree): -387.025966
Free energy at 298.15 K (Hartree): -387.069171
Heat capacity at 298.15 K (cal/mol K): 32.417
Atomization energy at 0 K (kcal/mol): -2003.8313922991
Atomization energy at 298.15 K (kcal/mol): -2017.2048641071
Atomization enthalpy at 298.15 K (kcal/mol): -2029.059764135
Atomization free energy at 298.15 K (kcal/mol): -1862.4335343111