Molecule SMILES: OC1CC11C2CC1C2
Rotational constants A, B, C (GHz): 4.18507, 1.72749, 1.51628
Dipole moment mu (Debye): 1.492
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 889.0198
Zero-point vibrational energy (Hartree): 0.154369
Internal energy at 0 K (Hartree): -347.722365
Internal energy at 298.15 K (Hartree): -347.715346
Enthalpy at 298.15 K (Hartree): -347.714401
Free energy at 298.15 K (Hartree): -347.753281
Heat capacity at 298.15 K (cal/mol K): 28.128
Atomization energy at 0 K (kcal/mol): -1711.6261788681
Atomization energy at 298.15 K (kcal/mol): -1723.2200351521
Atomization enthalpy at 298.15 K (kcal/mol): -1733.295947165
Atomization free energy at 298.15 K (kcal/mol): -1590.8984673401