Molecule SMILES: CCC1OC1(C)CC
Rotational constants A, B, C (GHz): 4.44949, 1.09125, 1.00142
Dipole moment mu (Debye): 1.6652
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0892
HOMO-LUMO gap (Hartree): 0.3425
Electronic spatial extent r2 (Bohr^2): 1301.8156
Zero-point vibrational energy (Hartree): 0.197569
Internal energy at 0 K (Hartree): -350.206091
Internal energy at 298.15 K (Hartree): -350.195998
Enthalpy at 298.15 K (Hartree): -350.195054
Free energy at 298.15 K (Hartree): -350.24137
Heat capacity at 298.15 K (cal/mol K): 36.224
Atomization energy at 0 K (kcal/mol): -2014.4833575741
Atomization energy at 298.15 K (kcal/mol): -2027.702462168
Atomization enthalpy at 298.15 K (kcal/mol): -2040.15098571
Atomization free energy at 298.15 K (kcal/mol): -1869.751544269