Molecule SMILES: C1CCC2(C1)COC2
Rotational constants A, B, C (GHz): 4.21944, 1.53281, 1.43282
Dipole moment mu (Debye): 2.0159
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0653
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 963.2838
Zero-point vibrational energy (Hartree): 0.179191
Internal energy at 0 K (Hartree): -348.998917
Internal energy at 298.15 K (Hartree): -348.991346
Enthalpy at 298.15 K (Hartree): -348.990402
Free energy at 298.15 K (Hartree): -349.031693
Heat capacity at 298.15 K (cal/mol K): 28.451
Atomization energy at 0 K (kcal/mol): -1884.822427922
Atomization energy at 298.15 K (kcal/mol): -1897.847004726
Atomization enthalpy at 298.15 K (kcal/mol): -1909.109536258
Atomization free energy at 298.15 K (kcal/mol): -1751.890921362