Molecule SMILES: CC1CC2OC11CCC21
Rotational constants A, B, C (GHz): 2.52434, 1.81604, 1.4673
Dipole moment mu (Debye): 1.8529
Isotropic polarizability alpha (Bohr^3): 82.44
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 1008.9802
Zero-point vibrational energy (Hartree): 0.183806
Internal energy at 0 K (Hartree): -386.989249
Internal energy at 298.15 K (Hartree): -386.981723
Enthalpy at 298.15 K (Hartree): -386.980779
Free energy at 298.15 K (Hartree): -387.020601
Heat capacity at 298.15 K (cal/mol K): 31.65
Atomization energy at 0 K (kcal/mol): -1974.907619962
Atomization energy at 298.15 K (kcal/mol): -1988.849614924
Atomization enthalpy at 298.15 K (kcal/mol): -2000.704514952
Atomization free energy at 298.15 K (kcal/mol): -1831.955422181