Molecule SMILES: COC1CC2CC2C1
Rotational constants A, B, C (GHz): 3.83226, 1.58181, 1.50934
Dipole moment mu (Debye): 1.1516
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3275
Electronic spatial extent r2 (Bohr^2): 959.2874
Zero-point vibrational energy (Hartree): 0.178641
Internal energy at 0 K (Hartree): -348.997222
Internal energy at 298.15 K (Hartree): -348.989622
Enthalpy at 298.15 K (Hartree): -348.988677
Free energy at 298.15 K (Hartree): -349.028947
Heat capacity at 298.15 K (cal/mol K): 29.59
Atomization energy at 0 K (kcal/mol): -1883.7588001671
Atomization energy at 298.15 K (kcal/mol): -1896.76517921
Atomization enthalpy at 298.15 K (kcal/mol): -1908.027083233
Atomization free energy at 298.15 K (kcal/mol): -1750.167781648