Molecule SMILES: CC1CCC(CCO)C1
Rotational constants A, B, C (GHz): 4.54518, 0.67471, 0.61824
Dipole moment mu (Debye): 1.4278
Isotropic polarizability alpha (Bohr^3): 89.42
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3403
Electronic spatial extent r2 (Bohr^2): 1881.8005
Zero-point vibrational energy (Hartree): 0.229569
Internal energy at 0 K (Hartree): -389.510548
Internal energy at 298.15 K (Hartree): -389.500181
Enthalpy at 298.15 K (Hartree): -389.499237
Free energy at 298.15 K (Hartree): -389.546533
Heat capacity at 298.15 K (cal/mol K): 38.347
Atomization energy at 0 K (kcal/mol): -2301.342194325
Atomization energy at 298.15 K (kcal/mol): -2317.0556471941
Atomization enthalpy at 298.15 K (kcal/mol): -2331.282531242
Atomization free energy at 298.15 K (kcal/mol): -2134.5553221971