Molecule SMILES: CC1(C)C2C1C1OCC21
Rotational constants A, B, C (GHz): 3.18418, 1.45292, 1.28662
Dipole moment mu (Debye): 1.7606
Isotropic polarizability alpha (Bohr^3): 81.81
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 1083.921
Zero-point vibrational energy (Hartree): 0.182752
Internal energy at 0 K (Hartree): -387.023763
Internal energy at 298.15 K (Hartree): -387.015654
Enthalpy at 298.15 K (Hartree): -387.01471
Free energy at 298.15 K (Hartree): -387.055726
Heat capacity at 298.15 K (cal/mol K): 32.932
Atomization energy at 0 K (kcal/mol): -1996.565465588
Atomization energy at 298.15 K (kcal/mol): -2010.1416228031
Atomization enthalpy at 298.15 K (kcal/mol): -2021.996522831
Atomization free energy at 298.15 K (kcal/mol): -1853.9966758061