Molecule SMILES: CC1CC2CCC2C1O
Rotational constants A, B, C (GHz): 2.15993, 1.68347, 1.35389
Dipole moment mu (Debye): 1.3528
Isotropic polarizability alpha (Bohr^3): 83.49
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 1101.3754
Zero-point vibrational energy (Hartree): 0.207746
Internal energy at 0 K (Hartree): -388.292192
Internal energy at 298.15 K (Hartree): -388.283517
Enthalpy at 298.15 K (Hartree): -388.282573
Free energy at 298.15 K (Hartree): -388.324964
Heat capacity at 298.15 K (cal/mol K): 34.766
Atomization energy at 0 K (kcal/mol): -2164.6644590351
Atomization energy at 298.15 K (kcal/mol): -2179.6625516441
Atomization enthalpy at 298.15 K (kcal/mol): -2192.703443682
Atomization free energy at 298.15 K (kcal/mol): -2009.2323622621