Molecule SMILES: CCC1OC1C1CCC1
Rotational constants A, B, C (GHz): 3.82944, 0.80574, 0.74384
Dipole moment mu (Debye): 1.7369
Isotropic polarizability alpha (Bohr^3): 87.21
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.3387
Electronic spatial extent r2 (Bohr^2): 1654.6889
Zero-point vibrational energy (Hartree): 0.205345
Internal energy at 0 K (Hartree): -388.266797
Internal energy at 298.15 K (Hartree): -388.257138
Enthalpy at 298.15 K (Hartree): -388.256193
Free energy at 298.15 K (Hartree): -388.302372
Heat capacity at 298.15 K (cal/mol K): 35.651
Atomization energy at 0 K (kcal/mol): -2148.72886798
Atomization energy at 298.15 K (kcal/mol): -2163.109491733
Atomization enthalpy at 298.15 K (kcal/mol): -2176.149756262
Atomization free energy at 298.15 K (kcal/mol): -1995.055678934