Molecule SMILES: CCC1CC(O)C(C)O1
Rotational constants A, B, C (GHz): 2.36947, 1.24181, 1.07038
Dipole moment mu (Debye): 2.5275
Isotropic polarizability alpha (Bohr^3): 82.03
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1300.2013
Zero-point vibrational energy (Hartree): 0.20496
Internal energy at 0 K (Hartree): -425.444516
Internal energy at 298.15 K (Hartree): -425.434508
Enthalpy at 298.15 K (Hartree): -425.433564
Free energy at 298.15 K (Hartree): -425.479439
Heat capacity at 298.15 K (cal/mol K): 37.53
Atomization energy at 0 K (kcal/mol): -2123.5732871881
Atomization energy at 298.15 K (kcal/mol): -2137.7342827911
Atomization enthalpy at 298.15 K (kcal/mol): -2150.775174829
Atomization free energy at 298.15 K (kcal/mol): -1969.2349386021