Molecule SMILES: CC1CCC2(CC2)C1O
Rotational constants A, B, C (GHz): 2.78484, 1.32015, 1.09479
Dipole moment mu (Debye): 1.3561
Isotropic polarizability alpha (Bohr^3): 85.54
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.3244
Electronic spatial extent r2 (Bohr^2): 1231.5655
Zero-point vibrational energy (Hartree): 0.206384
Internal energy at 0 K (Hartree): -388.295568
Internal energy at 298.15 K (Hartree): -388.286381
Enthalpy at 298.15 K (Hartree): -388.285437
Free energy at 298.15 K (Hartree): -388.329506
Heat capacity at 298.15 K (cal/mol K): 36.192
Atomization energy at 0 K (kcal/mol): -2166.7829294191
Atomization energy at 298.15 K (kcal/mol): -2181.4597374201
Atomization enthalpy at 298.15 K (kcal/mol): -2194.500629458
Atomization free energy at 298.15 K (kcal/mol): -2012.0825081401