Molecule SMILES: CC1CC1C1CCO1
Rotational constants A, B, C (GHz): 4.01327, 1.46765, 1.29237
Dipole moment mu (Debye): 1.6394
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3253
Electronic spatial extent r2 (Bohr^2): 1035.4148
Zero-point vibrational energy (Hartree): 0.177394
Internal energy at 0 K (Hartree): -348.974472
Internal energy at 298.15 K (Hartree): -348.966254
Enthalpy at 298.15 K (Hartree): -348.96531
Free energy at 298.15 K (Hartree): -349.007496
Heat capacity at 298.15 K (cal/mol K): 30.508
Atomization energy at 0 K (kcal/mol): -1869.482970417
Atomization energy at 298.15 K (kcal/mol): -1882.1015488981
Atomization enthalpy at 298.15 K (kcal/mol): -1893.36408043
Atomization free energy at 298.15 K (kcal/mol): -1736.7070860891