Molecule SMILES: CC1CC2(CC2)CC1O
Rotational constants A, B, C (GHz): 2.78117, 1.2661, 1.09392
Dipole moment mu (Debye): 1.5688
Isotropic polarizability alpha (Bohr^3): 85.04
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 1241.9492
Zero-point vibrational energy (Hartree): 0.20632
Internal energy at 0 K (Hartree): -388.29524
Internal energy at 298.15 K (Hartree): -388.286045
Enthalpy at 298.15 K (Hartree): -388.285101
Free energy at 298.15 K (Hartree): -388.329057
Heat capacity at 298.15 K (cal/mol K): 36.242
Atomization energy at 0 K (kcal/mol): -2166.577106467
Atomization energy at 298.15 K (kcal/mol): -2181.2488943961
Atomization enthalpy at 298.15 K (kcal/mol): -2194.289786434
Atomization free energy at 298.15 K (kcal/mol): -2011.800756599