Molecule SMILES: CCC1CCC11OC1C
Rotational constants A, B, C (GHz): 2.36926, 1.18422, 0.96666
Dipole moment mu (Debye): 1.6528
Isotropic polarizability alpha (Bohr^3): 86.18
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3297
Electronic spatial extent r2 (Bohr^2): 1377.8993
Zero-point vibrational energy (Hartree): 0.204065
Internal energy at 0 K (Hartree): -388.2759
Internal energy at 298.15 K (Hartree): -388.265971
Enthalpy at 298.15 K (Hartree): -388.265027
Free energy at 298.15 K (Hartree): -388.310925
Heat capacity at 298.15 K (cal/mol K): 37.044
Atomization energy at 0 K (kcal/mol): -2154.441082407
Atomization energy at 298.15 K (kcal/mol): -2168.6522787301
Atomization enthalpy at 298.15 K (kcal/mol): -2181.693170768
Atomization free energy at 298.15 K (kcal/mol): -2000.4227634111