Molecule SMILES: C1CCC(CC1)O
Rotational constants A, B, C (GHz): 4.27689, 2.22425, 1.60383
Dipole moment mu (Debye): 1.4344
Isotropic polarizability alpha (Bohr^3): 66.9
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3384
Electronic spatial extent r2 (Bohr^2): 810.0618
Zero-point vibrational energy (Hartree): 0.174115
Internal energy at 0 K (Hartree): -310.945132
Internal energy at 298.15 K (Hartree): -310.93822
Enthalpy at 298.15 K (Hartree): -310.937276
Free energy at 298.15 K (Hartree): -310.975523
Heat capacity at 298.15 K (cal/mol K): 27.4
Atomization energy at 0 K (kcal/mol): -1754.919907305
Atomization energy at 298.15 K (kcal/mol): -1767.468832287
Atomization enthalpy at 298.15 K (kcal/mol): -1778.138995323
Atomization free energy at 298.15 K (kcal/mol): -1629.618910185