Molecule SMILES: CCC1CCC1O
Rotational constants A, B, C (GHz): 3.96421, 2.00552, 1.51392
Dipole moment mu (Debye): 1.3099
Isotropic polarizability alpha (Bohr^3): 67.23
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3275
Electronic spatial extent r2 (Bohr^2): 873.2179
Zero-point vibrational energy (Hartree): 0.1714
Internal energy at 0 K (Hartree): -310.910631
Internal energy at 298.15 K (Hartree): -310.902656
Enthalpy at 298.15 K (Hartree): -310.901712
Free energy at 298.15 K (Hartree): -310.942555
Heat capacity at 298.15 K (cal/mol K): 29.551
Atomization energy at 0 K (kcal/mol): -1733.2702192961
Atomization energy at 298.15 K (kcal/mol): -1745.152102211
Atomization enthalpy at 298.15 K (kcal/mol): -1755.822265247
Atomization free energy at 298.15 K (kcal/mol): -1608.9311934731