Molecule SMILES: C1CC2C1C2C1COC1
Rotational constants A, B, C (GHz): 3.97382, 0.99408, 0.94704
Dipole moment mu (Debye): 2.1876
Isotropic polarizability alpha (Bohr^3): 81.88
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3237
Electronic spatial extent r2 (Bohr^2): 1325.2044
Zero-point vibrational energy (Hartree): 0.184101
Internal energy at 0 K (Hartree): -387.031623
Internal energy at 298.15 K (Hartree): -387.023443
Enthalpy at 298.15 K (Hartree): -387.022499
Free energy at 298.15 K (Hartree): -387.065679
Heat capacity at 298.15 K (cal/mol K): 30.96
Atomization energy at 0 K (kcal/mol): -2001.4976863281
Atomization energy at 298.15 K (kcal/mol): -2015.0292904041
Atomization enthalpy at 298.15 K (kcal/mol): -2026.884190432
Atomization free energy at 298.15 K (kcal/mol): -1860.2422728831