Molecule SMILES: CC1OC1C1(C)CCC1
Rotational constants A, B, C (GHz): 2.69637, 1.18209, 1.13938
Dipole moment mu (Debye): 1.6718
Isotropic polarizability alpha (Bohr^3): 85.36
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3382
Electronic spatial extent r2 (Bohr^2): 1260.2594
Zero-point vibrational energy (Hartree): 0.204612
Internal energy at 0 K (Hartree): -388.268579
Internal energy at 298.15 K (Hartree): -388.258967
Enthalpy at 298.15 K (Hartree): -388.258023
Free energy at 298.15 K (Hartree): -388.302745
Heat capacity at 298.15 K (cal/mol K): 36.73
Atomization energy at 0 K (kcal/mol): -2149.847089018
Atomization energy at 298.15 K (kcal/mol): -2164.257205694
Atomization enthalpy at 298.15 K (kcal/mol): -2177.298097732
Atomization free energy at 298.15 K (kcal/mol): -1995.289739791