Molecule SMILES: CC1CCC1(O)CCO
Rotational constants A, B, C (GHz): 2.94052, 0.90585, 0.84017
Dipole moment mu (Debye): 2.0916
Isotropic polarizability alpha (Bohr^3): 82.1
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.3194
Electronic spatial extent r2 (Bohr^2): 1509.556
Zero-point vibrational energy (Hartree): 0.203538
Internal energy at 0 K (Hartree): -425.41396
Internal energy at 298.15 K (Hartree): -425.403291
Enthalpy at 298.15 K (Hartree): -425.402347
Free energy at 298.15 K (Hartree): -425.449695
Heat capacity at 298.15 K (cal/mol K): 39.372
Atomization energy at 0 K (kcal/mol): -2104.399122184
Atomization energy at 298.15 K (kcal/mol): -2118.1453343381
Atomization enthalpy at 298.15 K (kcal/mol): -2131.1862263761
Atomization free energy at 298.15 K (kcal/mol): -1950.5703109061