Molecule SMILES: CCC1CCO1
Rotational constants A, B, C (GHz): 8.13109, 2.39776, 2.05141
Dipole moment mu (Debye): 1.6234
Isotropic polarizability alpha (Bohr^3): 56.72
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.087
HOMO-LUMO gap (Hartree): 0.3276
Electronic spatial extent r2 (Bohr^2): 657.946
Zero-point vibrational energy (Hartree): 0.143052
Internal energy at 0 K (Hartree): -271.620156
Internal energy at 298.15 K (Hartree): -271.61347
Enthalpy at 298.15 K (Hartree): -271.612526
Free energy at 298.15 K (Hartree): -271.650802
Heat capacity at 298.15 K (cal/mol K): 23.46
Atomization energy at 0 K (kcal/mol): -1455.185213383
Atomization energy at 298.15 K (kcal/mol): -1465.209669658
Atomization enthalpy at 298.15 K (kcal/mol): -1474.101472188
Atomization free energy at 298.15 K (kcal/mol): -1352.542311235