Molecule SMILES: OC1C2CC2C11COC1
Rotational constants A, B, C (GHz): 2.74365, 1.46441, 1.242
Dipole moment mu (Debye): 2.9556
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0597
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1071.582
Zero-point vibrational energy (Hartree): 0.159516
Internal energy at 0 K (Hartree): -422.965547
Internal energy at 298.15 K (Hartree): -422.957462
Enthalpy at 298.15 K (Hartree): -422.956518
Free energy at 298.15 K (Hartree): -422.998332
Heat capacity at 298.15 K (cal/mol K): 31.141
Atomization energy at 0 K (kcal/mol): -1823.7011687951
Atomization energy at 298.15 K (kcal/mol): -1835.5146532291
Atomization enthalpy at 298.15 K (kcal/mol): -1846.183561247
Atomization free energy at 298.15 K (kcal/mol): -1694.7631295111