Molecule SMILES: CCC1CCC1C1CO1
Rotational constants A, B, C (GHz): 2.64557, 1.14996, 0.92217
Dipole moment mu (Debye): 1.6264
Isotropic polarizability alpha (Bohr^3): 85.49
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3453
Electronic spatial extent r2 (Bohr^2): 1379.493
Zero-point vibrational energy (Hartree): 0.205701
Internal energy at 0 K (Hartree): -388.261582
Internal energy at 298.15 K (Hartree): -388.252143
Enthalpy at 298.15 K (Hartree): -388.251199
Free energy at 298.15 K (Hartree): -388.296154
Heat capacity at 298.15 K (cal/mol K): 35.416
Atomization energy at 0 K (kcal/mol): -2145.456408545
Atomization energy at 298.15 K (kcal/mol): -2159.9750842781
Atomization enthalpy at 298.15 K (kcal/mol): -2173.015976316
Atomization free energy at 298.15 K (kcal/mol): -1991.1538279721