Molecule SMILES: CCC1C(C)C2OC12C
Rotational constants A, B, C (GHz): 2.18121, 1.43984, 1.0203
Dipole moment mu (Debye): 1.7145
Isotropic polarizability alpha (Bohr^3): 85.54
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.3254
Electronic spatial extent r2 (Bohr^2): 1294.9534
Zero-point vibrational energy (Hartree): 0.203708
Internal energy at 0 K (Hartree): -388.270986
Internal energy at 298.15 K (Hartree): -388.260964
Enthalpy at 298.15 K (Hartree): -388.260019
Free energy at 298.15 K (Hartree): -388.305496
Heat capacity at 298.15 K (cal/mol K): 37.714
Atomization energy at 0 K (kcal/mol): -2151.3575031811
Atomization energy at 298.15 K (kcal/mol): -2165.5103411671
Atomization enthalpy at 298.15 K (kcal/mol): -2178.550605696
Atomization free energy at 298.15 K (kcal/mol): -1997.0160170501