Molecule SMILES: CC1C2CC2CC1O
Rotational constants A, B, C (GHz): 2.77934, 2.21407, 1.68625
Dipole moment mu (Debye): 1.4392
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.328
Electronic spatial extent r2 (Bohr^2): 878.4493
Zero-point vibrational energy (Hartree): 0.178514
Internal energy at 0 K (Hartree): -349.007352
Internal energy at 298.15 K (Hartree): -348.999653
Enthalpy at 298.15 K (Hartree): -348.998709
Free energy at 298.15 K (Hartree): -349.038695
Heat capacity at 298.15 K (cal/mol K): 30.767
Atomization energy at 0 K (kcal/mol): -1890.1154663371
Atomization energy at 298.15 K (kcal/mol): -1903.0597219891
Atomization enthalpy at 298.15 K (kcal/mol): -1914.322253521
Atomization free energy at 298.15 K (kcal/mol): -1756.2847393801