Molecule SMILES: CCC1CC2(C)COC12
Rotational constants A, B, C (GHz): 3.04911, 1.1421, 0.97608
Dipole moment mu (Debye): 1.7044
Isotropic polarizability alpha (Bohr^3): 85.62
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 1344.882
Zero-point vibrational energy (Hartree): 0.20519
Internal energy at 0 K (Hartree): -388.268894
Internal energy at 298.15 K (Hartree): -388.259478
Enthalpy at 298.15 K (Hartree): -388.258534
Free energy at 298.15 K (Hartree): -388.303125
Heat capacity at 298.15 K (cal/mol K): 35.763
Atomization energy at 0 K (kcal/mol): -2150.0447543531
Atomization energy at 298.15 K (kcal/mol): -2164.5778627931
Atomization enthalpy at 298.15 K (kcal/mol): -2177.618754831
Atomization free energy at 298.15 K (kcal/mol): -1995.5281932111